Charge density and computational study of benzhydrol and benzhydrol-d10

Journal of Molecular Structure

Volumn 875, Issue 1-3, 2008, Pages 173-182

  Zheng, Chong ^a   Hofstetter, Heike ^a   Hofstetter, Oliver ^a  

^a NORTHERN ILLINOIS UNIVERSITY   (United States)

Author keywords

Benzhydrol; Charge density; Diphenylmethanol; Vibrational frequencies

Indexed keywords

CHARGE DENSITY; CHARGE DISTRIBUTION; MOLECULAR STRUCTURE; RAMAN SCATTERING; VIBRATIONAL SPECTRA; X RAY DIFFRACTION;

BENZHYDROL; DIPHENYLMETHANOL;

ORGANIC COMPOUNDS;

EID: 39749128024     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2007.04.034     Document Type: Article

References (24)

1. Ferguson G., Carroll C.D., Glidewell C., Zakaria C.M., and Lough A.J. Acta Crystallogr. B 51 (1995) 367
2. Venkatachalam G., Ramesh R., and Mobin S.M. J. Organomet. Chem. 690 (2005) 937
3. Simoni D., Rossi M., Bertolasi V., Roberti M., Pizzirani D., Rondanin R., Baruchello R., Invidiata F.P., Tolomeo M., Grimaudo S., Merighi S., Varani K., Gessi S., Borea P.A., Marino S., Cavallini S., Bianchi C., and Siniscalchi A. J. Med. Chem. 48 (2005) 3337
4. H. Hofstetter,O. Hofstetter, unpublished results.
5. Wade D. Chem. Biol. Int. 117 (1999) 191
6. Perrin C.L., Ohta B.K., and Kuperman J. J. Am. Chem. Soc. 125 (2003) 15008
7. Frantom P.A., Pongdee R., Sulikowski G.A., and Fitzpatrick P.F. J. Am. Chem. Soc. 124 (2002) 4202
8. Frantom P.A., and Fitzpatrick P.F. J. Am. Chem. Soc. 125 (2003) 16190
9. Pavon J.A., and Fitzpatrick P.F. J. Am. Chem. Soc. 127 (2005) 16414
10. Shiotani M., Isamoto N., Hayashi M., Fängström T., and Lunell S. J. Am. Chem. Soc. 122 (2000) 12281
11. Vakonakis I., and LiWang A.C. J. Am. Chem. Soc. 126 (2004) 5688
12. Northrop D.B. J. Am. Chem. Soc. 121 (1999) 3521
13. Huang X., Johnson L.M., Bowman J.M., and McCoy A.B. J. Am. Chem. Soc. 128 (2006) 3478
14. Hemer N.E., and Mattern D.L. J. Am. Chem. Soc. 115 (1993) 2217
15. Makino T., Orfanopoulos M., You T.P., Wu B., Mosher C.W., and Mosher H.S. J. Org. Chem. 50 (1985) 5357
16. Sheldrick G.M. SADABS. Program for Empirical Absorption Correction of Area Detector Data (2005), University of Göttingen, Germany
17. Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G., and Spagna R. J. Appl. Cryst. 32 (1999) 115
18. G.M. Sheldrick, SHELXTL. Version 6.10, Bruker Analytical X-ray Systems, Madison, Wisconsin, USA, 2005.
19. Koritsanszky T., Howard S., Mallinson P.R., Su Z., Richter T., and Hansen N.K. XD: A Computer Program Package for Multipole Refinement and Analysis of Electron Densities from Diffraction Data (1995), Freie Universität Berlin, Germany
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, J.R.C.M.A. Robb, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W.
21. Schaftenaar G., and Noordik J.H. J. Comput. Aided Mol. Des. 14 (2000) 123
22. Roux M., Besnainou S., and Daudel R. J. Chim. Phys. 53 (1956) 218
23. Shi Z., and Boyd R.J. J. Phys. Chem. 95 (1993) 9614
24. Foresman B., and Frisch Æ. Exploring Chemistry with Electronic Structure Methods. second ed. (1996), Gaussian, Inc., Pittsburgh, PA