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2011 | OriginalPaper | Buchkapitel

Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules

verfasst von : Jochen Autschbach, Lucia Nitsch-Velasquez, Mark Rudolph

Erschienen in: Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures

Verlag: Springer Berlin Heidelberg

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Abstract

Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited and discussed. The determination of the absolute configuration of chiral molecules by combined measurements and computations is an important application of TDDFT chiroptical methods and discussed in some detail. Raman optical activity (ROA) spectra are obtained from normal-mode derivatives of the optical rotation tensor and other linear response tensors. A few selected (ROA) benchmarks are reviewed.

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Nächstes Kapitel Recent Theoretical and Experimental Advances in the Electronic Circular Dichroisms of Planar Chiral Cyclophanes
Fußnoten
1
One should keep in mind that, although the computations are based on first-principles methods, the maps are still models for the corresponding chromophores in chiral molecules. Also, the perturbation is highly simplified.
 
Literatur
1.
Barron LD (2004) Molecular light scattering and optical activity, 2nd edn. Cambridge University Press, CambridgeCrossRef
2.
Berova N, Nakanishi K, Woody RW (eds) (2000) Circular dichroism. Principles and applications. VCH, New York
3.
4.
Zavattini E, Zavattini G, Ruoso G, Polacco E, Milotti E, Karuza M, Gastaldi U, Di Domenico G, Della Valle F, Cimino R, Carusotto S, Cantatore G, Bregant M (2006) Phys Rev Lett 96:110406CrossRef
5.
Pályi G, Zucchi C, Caglioti L (eds) (2004) Progress in biological chirality. Elsevier Science, Amsterdam
6.
7.
Rhee H, June YG, Lee JS, Lee KK, Ha JH, Kim ZH, Jeon SJ, Cho M (2009) Nature 458:310CrossRef
8.
9.
(a) Crawford TD (2006) Theor Chem Acc 115:227; (b) Pecul M, Ruud K (2005) Advances in quantum chemistry, vol 50. Elsevier, San Diego, pp 185–212CrossRef
10.
11.
12.
Autschbach J (2009) Spectroscopic properties obtained from time-dependent density functional theory (TD-DFT). In: Wiley VCH (ed). Encyclopedia of inorganic chemistry, New York
13.
Bringmann G, Bruhn T, Maksimenka K, Hemberger Y (2009) Eur J Org Chem 2009:2717CrossRef
14.
15.
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Bortolini O, Besse P (2003) Chirality 15:S57CrossRef
16.
Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ (2005) Chirality 17:S52CrossRef
17.
Barron LD, Zhu FJ, Hecht L, Tranter GE, Isaacs NW (2007) J Mol Struct 834:7CrossRef
18.
Piepho SB, Schatz PN (1983) Group theory in spectroscopy. With applications to magnetic circular dichroism. Wiley, New York
19.
Seth M, Krykunov M, Ziegler T, Autschbach J, Banerjee A (2008) J Chem Phys 128:144105CrossRef
20.
Seth M, Krykunov M, Ziegler T, Autschbach J (2008) J Chem Phys 128:234102CrossRef
21.
22.
23.
Tretyakov S, Nefedov I, Sihvola A, Maslovski S, Simovski C (2003) J Electromagn Waves Appl 17:695CrossRef
24.
Chemistry and Engineering News (2005) Dec. 12, 10
25.
Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New York
26.
27.
28.
Dobson JF, Vignale G, Das MP (eds) (1998) Electronic density functional theory. Recent progress and new directions. Plenum, New York
29.
Elliott P, Burke K, Furche F (2009) In: Lipkowitz KB, Cundari TR (eds) Reviews of computational chemistry. Wiley, Hoboken, NJ
30.
31.
32.
Kauzmann W (1957) Quantum chemistry. Academic Press, New York
33.
34.
35.
36.
37.
38.
Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods, vol. 1. World Scientific, Singapore, pp 155–192CrossRef
39.
40.
van Gisbergen SJA, Snijders JG, Baerends EJ (1999) Comp Phys Commun 118:119CrossRef
41.
van Gisbergen SJA, Snijders JG, Baerends EJ (1995) J Chem Phys 103:9347CrossRef
42.
43.
44.
Thorvaldsen AJ, Ruud K, Rizzo A, Coriani S (2008) J Chem Phys 129:164110CrossRef
45.
46.
47.
Autschbach J, Ziegler T, Patchkovskii S, van Gisbergen SJA, Baerends EJ (2002) J Chem Phys 117:581CrossRef
48.
49.
50.
Autschbach J (2007) In: Maroulis G, Simos TE (eds) Computational methods in science and engineering, theory and computation: Old problems and new challenges, Conference Proceedings 963, vol. 1. American Institute of Physics, New York, pp 138–167
51.
McWeeny R (1992) Methods of molecular quantum mechanics, 2nd edn. Academic Press, London
52.
Bak KD, Hansen AE, Ruud K, Helgaker T, Olsen J, Jørgensen P (1995) Theor Chim Acta 90:441
53.
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ (2000) J Phys Chem A 104:1039CrossRef
54.
55.
56.
Pedersen TB, Koch H, Boman L, Sánchez de Merás AMJ (2004) Chem Phys Lett 393:319CrossRef
57.
Caldwell DJ, Eyring H (1971) The theory of optical activity. Wiley-Interscience, New York
58.
Raab RE, De Lange OL (2005) Multipole theory in electromagnetism. Oxford University Press, Oxford
59.
Buckingham AD, Dunn MB (1971) J Chem Soc Appl 1988–1991
60.
61.
62.
63.
Kongsted J, Pedersen TB, Osted A, Hansen AE, Mikkelsen KV (2004) J Phys Chem A 108:3632CrossRef
64.
Kongsted J, Hansen AE, Pedersen TB, Osted A, Mikkelsen KV, Christiansen O (2004) Chem Phys Lett 391:259CrossRef
65.
66.
67.
68.
69.
Claborn K, Isborn C, Kaminsky W, Kahr B (2008) Angew Chem Int Ed 47:5706
70.
71.
Kuball HG, Höfer T (2000) In: Berova N, Nakanishi K, Woody RW (eds) Circular dichroism: principles and applications, chap 5. VCH, New York, pp 133–158
72.
73.
Claborn K, Herreros Cedres J, Isborn C, Zozulya A, Weckert E, Kaminsky W, Kahr B (2006) J Am Chem Soc 128:14746CrossRef
74.
Norman P, Bishop DM, Jensen HJA, Oddershede J (2005) J Chem Phys 123:194103CrossRef
75.
Autschbach J, Jensen L, Schatz GC, Tse YCE, Krykunov M (2006) J Phys Chem A 110:2461CrossRef
76.
77.
Norman P (2007) Computational methods in science and engineering, theory and computation: Old problems and new challenges. In: Maroulis G, Simos TE (eds) Conference Proceedings 963, vol. 1. American Institute of Physics, Washington DC, pp 176
78.
79.
80.
Haesler J, Schindelholz I, Riguet E, Bochet CG, Hug W (2007) Nature 446:526CrossRef
81.
82.
83.
84.
Jensen L, Autschbach J, Krykunov M, Schatz GC (2007) J Chem Phys 127:134101CrossRef
85.
86.
87.
88.
89.
Krykunov M, Banerjee A, Ziegler T, Autschbach J (2005) J Chem Phys 122:074105CrossRef
90.
91.
Carnell M, Peyerimhoff SD, Breest A, Gödderz KH, Ochmann P, Hormes J (1991) Chem Phys Lett 180:477CrossRef
92.
Furche F, Ahlrichs R, Wachsmann C, Weber E, Sobanski A, Vögtle F, Grimme S (2000) J Am Chem Soc 122:1717CrossRef
93.
Gross EKU, Burke K (2006) In: Marques MAL, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU (eds) Time-dependent density functional theory, vol 706, Lecture Notes in Physics. Springer, Berlin, pp 1–16
94.
Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425CrossRef
95.
96.
97.
98.
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ (2001) J Phys Chem A 105:5356CrossRef
99.
100.
101.
Autschbach J, Ziegler T, van Gisbergen SJA, Baerends EJ (2002) J Chem Phys 116:6930CrossRef
102.
103.
104.
105.
106.
107.
108.
109.
110.
111.
Helgaker T, Ruud K, Bak KL, Jørgensen P, Olsen J (1994) Faraday Discuss 99:165CrossRef
112.
113.
Breest A, Ochmann P, Pulm F, Goedderz KH, Carnell M, Hormes J (1994) Mol Phys 82:539CrossRef
114.
Pulm F, Schramm J, Hormes J, Grimme S, Peyerimhoff S (1997) Chem Phys 224:143CrossRef
115.
Wilson SM, Wiberg KB, Cheeseman JR, Frisch MJ, Vaccaro PH (2005) J Phys Chem A 109:11752CrossRef
116.
117.
118.
Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ (2003) Chem Phys Lett 373:606CrossRef
119.
120.
121.
122.
Jacquemin D, Perpete EA, Scuseria GE, Ciofini I, Adamo C (2008) J Chem Theory Comput 4:123CrossRef
123.
Calitree B, Donnelly DJ, Holt JJ, Gannon MK, Nygren CL, Autschbach J, Detty MR (2007) Organometallics 26:6248CrossRef
124.
125.
126.
Baranowska A, Laczkowski K, Sadlej A (2009) J Comput Chem 31:1176
127.
Baranowska A, Sadlej A (2010) J Comput Chem 31:552
128.
Giorgio E, Viglione RG, Zanasi R, Rosini C (2004) J Am Chem Soc 126:12968CrossRef
129.
Moore WR, Anderson HW, Clark SD, Ozretich TM (1971) J Am Chem Soc 93:4932CrossRef
130.
131.
Le Guennic B, Hieringer W, Görling A, Autschbach J (2005) J Phys Chem A 109:4836CrossRef
132.
133.
Crawford TD, Owens LS, Tam MC, Schreiner PR, Koch H (2005) J Am Chem Soc 127:1368CrossRef
134.
Stephens PJ, Harada N (2010) Chirality 22:229
135.
Wiberg KB, Wang YG, Wilson SM, Vaccaro PH, Jorgensen WL, Crawford TD, Abrams ML, Cheeseman JR, Luderer M (2008) J Phys Chem A 112:2415CrossRef
136.
137.
Wiberg KB, Wang YG, Wilson SM, Vaccaro PH, Cheeseman JR (2006) J Phys Chem A 110:13995CrossRef
138.
139.
Wiberg KB, Wilson SM, Wang YG, Vaccaro PH, Cheeseman JR, Luderer MR (2007) J Org Chem 72:6206CrossRef
140.
141.
142.
143.
144.
Giorgio E, Rosini C, Viglione RG, Zanasi R (2003) Chem Phys Lett 376:452CrossRef
145.
146.
Kongsted J, Pedersen TB, Strange M, Osted A, Hansen AE, Mikkelsen KV, Pawlowski F, Jorgensen P, Hättig C (2005) Chem Phys Lett 401:385CrossRef
147.
148.
149.
150.
Kongsted J, Pedersen TB, Jensen L, Hansen AE, Mikkelsen KV (2006) J Am Chem Soc 128:976CrossRef
151.
Mukhopadhyay P, Zuber G, Goldsmith M, Wipf P, Beratan DN (2006) ChemPhysChem 7:2483CrossRef
152.
153.
Kapitan J, Johannessen C, Bour P, Hecht L, Barron L (2009) Chirality 21:E4CrossRef
154.
155.
156.
Mukhopadhyay P, Zuber G, Wipf P, Beratan DN (2007) Angew Chem Int Ed 46:6450CrossRef
157.
Mazzeo G, Giorgio E, Rosini C, Fabris F, Fregonese E, Toniolo U, Lucchi OD (2009) Chirality 21:E86CrossRef
158.
Tartaglia S, Padula D, Scafato P, Chiummiento L, Rosini C (2008) J Org Chem 73:4865CrossRef
159.
Mukhopadhyay P, Wipf P, Beratan DN (2009) Acc Chem Res 42:809A–819ACrossRef
160.
Widjaja T, Fitjer L, Pal A, Schmidt HG, Noltemeyer M, Diedrich C, Grimme S (2007) J Org Chem 72:9264CrossRef
161.
Stephens PJ, Pan JJ, Devlin FJ, Cheeseman JR (2008) J Nat Prod 71:285CrossRef
162.
163.
164.
165.
166.
Cheng M, Li Q, Lin B, Sha Y, Ren J, He Y, Wang Q, Hua H, Ruud K (2006) Tetrahedron Asymmetr 17:179CrossRef
167.
Petrovic AG, Polavarapu PL, Drabowicz J, Lyzwa P, Mikołajczyk M, Wieczorek W, Balińska A (2008) J Org Chem 73:3120CrossRef
168.
169.
170.
Nitsch-Velasquez L, Autschbach J (in press) Chirality. DOI 10.1002/chir.20863
171.
Wiberg KB, Wang YG, Vaccaro PH, Cheeseman JR, Trucks G, Frisch MJ (2004) J Phys Chem A 108:32CrossRef
172.
Wiberg KB, Wang Y, Vaccaro PH, Cheeseman JR, Luderer MR (2005) J Phys Chem A 109:3405CrossRef
173.
174.
Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ (2002) J Phys Chem A 106:6102CrossRef
175.
Pecul M, Marchesan D, Ruud K, Coriani S (2005) J Chem Phys 122:024106CrossRef
176.
177.
178.
179.
180.
Mukhopadhyay P, Zuber G, Goldsmith MR, Wipf P, Beratan DN (2006) ChemPhysChem 7:2483CrossRef
181.
182.
Grimme S (2004) Calculation of the electronic spectra of large molecules. In: Lipkowitz KB, Larter R, Cundari TR (eds). Reviews in computational chemistry, vol 20. Wiley, Hoboken, pp 153–218CrossRef
183.
Neugebauer J, Baerends EJ, Nooijen M, Autschbach J (2005) J Chem Phys 122:234305CrossRef
184.
185.
Santoro F, Improta R, Lami A, Bloino J, Barone V (2007) J Chem Phys 126:084509CrossRef
186.
Santoro F, Lami A, Improta R, Bloino J, Barone V (2008) J Chem Phys 128:224311CrossRef
187.
Lin N, Santoro F, Zhao X, Rizzo A, Barone V (2008) J Phys Chem A 112:12401CrossRef
188.
Pritchard B, Autschbach J (2010) Chem Phys Chem vol 11, pp 2409–2415
189.
Petrovic AG, Polavarapu PL, Drabowicz J, Zhang Y, McConnell OJ, Duddeck H (2005) Chem Eur J 11:4257CrossRef
190.
191.
Coriani S, Forzato C, Furlan G, Nitti P, Pitacco G, Ringholm M, Ruud K (2009) Tetrahedron Asymmetr 20:1459CrossRef
192.
Coriani S, Baranowska A, Ferrighi L, Forzato C, Marchesan D, Nitti P, Pitacco G, Rizzo A, Ruud K (2006) Chirality 18:357CrossRef
193.
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Rosini C (2002) Org Lett 4:4595CrossRef
194.
(a) Stephens PJ, McCann DM, Butkus E, Stoncius E, Cheeseman JR, Frisch MJ (2004) J Org Chem 69:1948; (b) Stephens PJ, McCann DM, Devlin FJ, Cheeseman JR, Frisch MJ (2004) J Am Chem Soc 126:7514CrossRef
195.
Ren J, Jiang J, Li L, Liao T, Tian R, Chen XL, Jiang S, Pittman CU, Zhu H (2009) Eur J Org Chem 2009:3987CrossRef
196.
Giorgio E, Roje M, Tanaka K, Hamersak Z, Sunjic V, Nakanishi K, Rosini C, Berova N (2005) J Org Chem 70:6557CrossRef
197.
198.
Petrovic AG, He J, Polavarapu PL, Xiao LS, Armstrong DW (2005) Org Biomol Chem 3:1977CrossRef
199.
Bringmann G, Maksimenka K, Bruhn T, Reichert M, Harada T, Kuroda R (2009) Tetrahedron 65:5720CrossRef
200.
Zhang W, Krohn K, Flörke U, Pescitelli G, Di Bari L, Antus S, Kurtán T, Rheinheimer J, Draeger S, Schulz B (2008) Chem Eur J 14:4913CrossRef
201.
Hussain H, Krohn K, Floerke U, Schulz B, Draeger S, Pescitelli G, Antus S, Kurtán T (2007) Eur J Org Chem 2007:292CrossRef
202.
Hassan Z, Hussain H, Ahmad VU, Anjum S, Pescitelli G, Kurtán T, Krohn K (2007) Tetrahedron Asymmetr 18:2905CrossRef
203.
Hussain H, Krohn K, Flörke U, Schulz B, Draeger S, Pescitelli G, Salvadori P, Antus S, Kurtán T (2007) Tetrahedron Asymmetr 18:925CrossRef
204.
Dai J, Krohn K, Elsässer B, Flörke U, Draeger S, Schulz B, Pescitelli G, Salvadori P, Antus S, Kurtán T (2007) Eur J Org Chem 2007:4845CrossRef
205.
Krohn K, Kock I, Elsässer B, Flörke U, Schulz B, Draeger S, Pescitelli G, Antus S, Kurtán T (2007) Eur J Org Chem 2007:1123CrossRef
206.
Krohn K, Farooq U, Flörke U, Schulz B, Draeger S, Pescitelli G, Salvadori P, Antus S, Kurtán T (2007) Eur J Org Chem 2007:3206CrossRef
207.
Krohn K, Hussain H, Flörke U, Schulz B, Draeger S, Pescitelli G, Salvadori P, Antus S, Kurtán T (2007) Chirality 19:464CrossRef
208.
Krohn K, Kouam SF, Kuigoua GM, Hussain H, Cludius-Brandt S, Flörke U, Kurtán T, Pescitelli G, Di Bari L, Draeger S, Schulz B (2009) Chem Eur J 15:12121CrossRef
209.
Zhang W, Krohn K, Ding J, Miao ZH, Zhou XH, Chen SH, Pescitelli G, Salvadori P, Kurtan T, Guo YW (2008) J Nat Prod 71:961CrossRef
210.
Qin S, Krohn K, Flörke U, Schulz B, Draeger S, Pescitelli G, Salvadori P, Antus S, Kurtán T (2009) Eur J Org Chem 2009:3279CrossRef
211.
Alonso-Gómez JL, Petrovic AG, Harada N, Rivera-Fuentes P, Berova N, Diederich F (2009) Chem Eur J 15:8396CrossRef
212.
Guo YW, Kurtán T, Krohn K, Pescitelli G, Zhang W (2009) Chirality 21:561CrossRef
213.
Zuber G, Goldsmith MR, Hopkins TD, Beratan DN, Wipf P (2005) Org Lett 7:5269CrossRef
214.
215.
Crassous J, Jiang Z, Schurig V, Polavarapu P (2004) Tetrahedron Asymmetr 15:1995CrossRef
216.
Costante J, Hecht L, Polavarapu PL, Collet A, Barron LD (1997) Angew Chem Int Ed 36:885CrossRef
217.
Masullo M, Bassarello C, Bifulco G, Piacente S (2010) Tetrahedron 66:139CrossRef
218.
McConnell O, II AB, Balibar C, Byrne N, Cai Y, Carter G, Chlenov M, Di L, Fan K, Goljer I, He Y, Herold D, Kagan M, Kerns E, Koehn F, Kraml C, Marathias V, Marquez B, McDonald L, Nogle L, Petucci C, Schlingmann G, Tawa G, Tischler M, Williamson RT, Sutherland A, Watts W, Young M, Zhang M, Zhang Y, Zhou D, Ho D (2007) Chirality 19:658CrossRef
219.
220.
Ding S, Kolbanovskiy A, Durandin A, Crean C, Shafirovich V, Broyde S, Geacintov NE (2009) Chirality 21:S231CrossRef
221.
Durandin A, Jia L, Crean C, Kolbanovskiy A, Ding S, Shafirovich V, Broyde S, Geacintov NE (2006) Chem Res Toxicol 19:908CrossRef
222.
Castro A, Marques MA, Varsano D, Sottile F, Rubio A (2009) C R Phys 10:469CrossRef
223.
Balaz M, Steinkruger JD, Ellestad GA, Berova N (2005) Org Lett 7:5613CrossRef
224.
Balaz M, De Napoli M, Holmes AE, Mammana A, Nakanishi K, Berova N, Purrello R (2005) Angew Chem Int Ed Engl 44:4006CrossRef
225.
Balaz M, Li BC, Steinkruger JD, Ellestad GA, Nakanishi K, Berova N (2006) Org Biomol Chem 4:1865CrossRef
226.
Balaz M, Li BC, Jockusch S, Ellestad GA, Berova N (2006) Angew Chem Int Ed Engl 45:3530CrossRef
227.
Di Bari L, Guillarme S, Hermitage S, Jay DA, Pescitelli G, Whiting A (2005) Chirality 17:323CrossRef
228.
Di Bari L, Pescitelli G, Salvadori P, Rovini M, Anzini M, Cappelli A, Vomero S (2006) Tetrahedron Asymmetr 17:3430CrossRef
229.
Braun M, Hohmann A, Rahematpura J, Bühne C, Grimme S (2004) Chem Eur J 10:4584CrossRef
230.
Schlingmann G, Taniguchi T, He H, Bigelis R, Yang HY, Koehn FE, Carter GT, Berova N (2007) J Nat Prod 70:1180CrossRef
231.
Hussain H, Akhtar N, Draeger S, Schulz B, Pescitelli G, Salvadori P, Antus S, Kurtán T, Krohn K (2009) Eur J Org Chem 2009:749CrossRef
232.
Stephens PJ, Pan J, Devlin FJ, Urbanova M, Julinek O, Hajicek J (2008) Chirality 20:454CrossRef
233.
Bodensieck A, Fabian WM, Kunert O, Belaj F, Jahangir S, Schuehly W, Bauer R (2010) Chirality 22:308
234.
Kwit M, Gawronski J, Sbircea L, Sharma ND, Kaik M, Boyd DR (2009) Chirality 21:S37CrossRef
235.
236.
237.
Seibert SF, Koenig GM, Voloshina E, Raabe G, Fleischhauer J (2006) Chirality 18:413CrossRef
238.
Tanaka T, Oelgemoeller M, Fukui K, Aoki F, Mori T, Ohno T, Inoue Y (2007) Chirality 19:415CrossRef
239.
Abbate S, Longhi G, Castiglioni E, Lebon F, Wood PM, Woo LWL, Potter BVL (2009) Chirality 21:802CrossRef
240.
Brehm L, Greenwood JR, Slok FA, Holm MM, Nielsen B, Geneser U, Stensbol TB, Braeuner-Osborne H, Begtrup M, Egebjerg J, Krogsgaard-Larsen P (2004) Chirality 16:452CrossRef
241.
Atodiresei I, Zoellinger M, Lindel T, Fleischhauer J, Raabe G (2007) Chirality 19:542CrossRef
242.
Bas D, Buergi T, Lacour J, Vachon J, Weber J (2005) Chirality 17:S143CrossRef
243.
Wang Y, Raabe G, Repges C, Fleischhauer J (2003) Int J Quantum Chem 93:265CrossRef
244.
Humam M, Christen P, Munoz O, Hostettmann K, Jeannerat D (2008) Chirality 20:20CrossRef
245.
Chmielewski M, Cierpucha M, Kowalska P, Kwit M, Frelek J (2008) Chirality 20:621CrossRef
246.
Matsumoto K, Inagaki T, Nehira T, Kannami M, Inokuchi D, Kurata H, Kawase T, Pescitelli G, Oda M (2007) Chemistry 2:1031
247.
248.
249.
250.
Pham-Tuan H, Larsson C, Hoffmann F, Bergman A, Froeba M, Huehnerfuss H (2005) Chirality 17:266CrossRef
251.
252.
253.
Frelek J, Kowalska P, Masnyk M, Kazimierski A, Korda A, Woznica M, Chmielewski M, Furche F (2007) Chem Eur J 6:6732CrossRef
254.
Kock I, Draeger S, Schulz B, Elsässer B, Kurtán T, Kenéz Á, Antus S, Pescitelli G, Salvadori P, Speakman JB, Rheinheimer J, Krohn K (2009) Eur J Org Chem 2009:1427CrossRef
255.
256.
Kwit M, Rozwadowska MD, Gawronski J, Grajewska A (2009) J Org Chem 74:8051CrossRef
257.
Muranaka A, Asano Y, Tsuda A, Osuka A, Kobayashi N (2006) ChemPhysChem 7:1235CrossRef
258.
259.
260.
Graule S, Rudolph M, Shen W, Williams JAG, Lescop C, Autschbach J, Crassous J, Reau R (2010) Chem Eur J 16:5976
261.
Norel L, Rudolph M, Vanthuyne N, Williams JG, Lescop C, Roussel C, Autschbach J, Crassous J, Reau R (2010) Angew Chem Int Ed 49:99CrossRef
262.
Moscowitz A (1960) In: Djerassi C. Optical rotatory dispersion. McGraw-Hill, New York, pp 150–177
263.
Moffitt W, Woodward RB, Moscowitz A, Klyne W, Djerassi C (1961) J Am Chem Soc 83:4013CrossRef
264.
Lightner DA (2000) In: Berova N, Nakanishi K, Woody R (eds) Circular dichroism: principles and applications, 2nd edn. Wiley, New York, pp 261–304
265.
(a) Pescitelli G, Sreerama N, Salvadori P, Nakanishi K, Berova N, Woody RW (2008) J Am Chem Soc 130:6170; (b) Pescitelli G, di Bari L, Caporusso AM, Salvadori P (2008) Chirality 20:393CrossRef
266.
267.
268.
Armstrong DW, Cotton FA, Petrovic AG, Polavarapu PL, Warnke MM (2007) Inorg Chem 46:1535CrossRef
269.
Giorgio E, Tanaka K, Verotta L, Nakanishi K, Berova N, Rosini C (2007) Chirality 19:434CrossRef
270.
Schreiner PR, Fokin AA, Reisenauer HP, Tkachenko BA, Vass E, Olmstead MM, Bläser D, Boese R, Dahl JEP, Carlson RMK (2009) J Am Chem Soc 131:11292CrossRef
271.
Taniguchi T, Martin CL, Monde K, Nakanishi K, Berova N, Overman LE (2009) J Nat Prod 72:430
272.
273.
274.
275.
276.
Sauer SPA, Packer MJ (2000) In: Bunker PR, Jensen P (eds) Computational molecular spectroscopy. Wiley, London, pp 221–252
277.
278.
279.
280.
281.
282.
283.
284.
285.
286.
de Meijere A, Khlebnikov AF, Kozhushkov SI, Kostikov RR, Schreiner PR, Wittkopp A, Rinderspacher C, Menzel H, Yufit DS, Howard JAK (2002) Chem Eur J 8:828CrossRef
287.
Kurtán T, Pescitelli G, Salvadori P, Kenéz A, Antus S, Szilágyi L, Illyés TZ, Szabó I (2008) Chirality 20:379CrossRef
288.
Kessinger R, Crassous J, Herrmann A, Ruettimann M, Echegoyen L, Diederich F (1998) Angew Chem Int Ed 37:1919CrossRef
289.
Crassous J, Rivera J, Fender NS, Shu L, Echegoyen L, Thilgen C, Herrmann A, Diederich F (1999) Angew Chem Int Ed 38:11CrossRef
290.
291.
292.
Giorgio E, Tanaka K, Ding W, Krishnamurthy G, Pitts K, Ellestad GA, Rosini C, Berova N (2005) Bioorg Med Chem 13:5072CrossRef
293.
294.
295.
296.
297.
Lutz O, Jirgensons B (1930) Ber Dtsch Chem Ges B Abh 448–460
298.
299.
Sanchez-Castillo A, Noguez C, Garzón I (2010) J Am Chem Soc 132:1504CrossRef
300.
301.
302.
Garzón IL, Reyes-Nava JA, Rodríguez-Hernández JI, Sigal I, Beltrán M, Michaelian K (2002) Phys Rev B 66:073403CrossRef
303.
Román-Velázquez CE, Noguez C, Garzón IL (2003) J Phys Chem B 107:12035CrossRef
304.
Garzón IL, Beltrán MR, González G, Gutíerrez-González I, Michaelian K, Reyes-Nava JA, Rodríguez-Hernández JI (2003) Eur Phys J D 24:105CrossRef
305.
Goldsmith MR, George CB, Zuber G, Naaman R, Waldeck DH, Wipf P, Beratan DN (2006) Phys Chem Chem Phys 8:63CrossRef
306.
307.
McCaffery AJ, Mason SF, Norman BJ (1969) J Chem Soc A 1428–1441
308.
Mason SF, Norman BJ (1969) J Chem Soc A 1442–1447
309.
Ballhausen CJ (1979) Molecular electronic structures of transition metal complexes. McGraw-Hill, London
310.
Kuroda R, Saito Y (2000) In: Berova N, Nakanishi K, Woody RW (eds) Circular dichroism: principles and applications, 2nd edn. VCH, New York, pp 563–599
311.
Douglas BE, Saito Y (eds) (1980) Stereochemistry of optically active transition metal compounds, ACS Symposium Series, vol 119. Americal Chemical Society, Washington
312.
313.
Volosov A, Woody RW (1994) In: Nakanishi K, Berova N, Woody RW (eds) Circular dichroism. Principles and Applications. VCH, New York, pp 59–84
314.
315.
316.
317.
318.
319.
320.
321.
322.
323.
Rosa A, Ricciardi G, Gritsenko O, Baerends EJ (2004) Principles and applications of density functional theory. In: Kaltsoyannis N, McGrady JE (eds) Inorganic chemistry I, Structure and bonding, vol. 112. Springer, Heidelberg, pp 49–115
324.
Le Guennic B, Hieringer W, Görling A, Autschbach J (2005) J Phys Chem A 109:4836CrossRef
325.
326.
Autschbach J, Sikierski S, Schwerdtfeger P, Seth M, Schwarz WHE (2002) J Comput Chem 23:804CrossRef
327.
Jensen L, Swart M, van Duijnen PT, Autschbach J (2006) Int J Quantum Chem 106:2479CrossRef
328.
329.
330.
331.
332.
333.
334.
335.
Coughlin J, Westrol M, Oyler K, Byrne N, Kraml E, Zysman-Colman C, Lowry M, Bernhard S (2008) Inorg Chem 47:2039CrossRef
336.
Coughlin FJ, Oyler KD, Pascal J, Robert A, Bernhard S (2008) Inorg Chem 47:974CrossRef
337.
Kobayashi N, Narita F, Ishii K, Muranaka A (2009) Chem Eur J 15:10173CrossRef
338.
339.
Vargas A, Zerara M, Krausz E, Hauser A, Lawson Daku LM (2006) J Chem Theor Comput 2:1342CrossRef
340.
341.
Graule S, Rudolph M, Vanthuyne N, Autschbach J, Roussel C, Crassous J, Reau R (2009) J Am Chem Soc 131:3183CrossRef
Metadaten
Titel
Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules
verfasst von
Jochen Autschbach
Lucia Nitsch-Velasquez
Mark Rudolph
Copyright-Jahr
2011
Verlag
Springer Berlin Heidelberg
Buch
Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures

Print ISBN: 978-3-642-18103-0

Electronic ISBN: 978-3-642-18104-7

Copyright-Jahr: 2011

DOI
https://doi.org/10.1007/128_2010_72