Hydrogen bonding to multifunctional molecules: Spectroscopic and ab initio investigation of 4-ethynylbenzonitrile-(Water)1-3 complexes

Journal of Physical Chemistry A

Volumn 114, Issue 32, 2010, Pages 8337-8344

  Maity, Surajit ^a   Patwari, G Naresh ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; BENZENE RING; BENZONITRILES; DOUBLE-RESONANCE SPECTROSCOPY; ELECTRON DENSITIES; ELECTRON-WITHDRAWING ABILITY; ETHYNYL; HYDROGEN BOND DONORS; HYDROGEN BONDINGS; INFRARED SPECTRUM; MULTI-FUNCTIONAL MOLECULES; NITRILE GROUPS; PARA POSITION; PHENYLACETYLENES; STRETCHING REGION; WATER COMPLEXES;

ACETYLENE; AROMATIC HYDROCARBONS; BENZENE; COMPLEXATION; CYANIDES; HYDROGEN; SPECTROSCOPY;

HYDROGEN BONDS;

EID: 77955604861     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105081f     Document Type: Article

References (23)

1. Etter, M. C. Acc. Chem. Res. 1990, 23, 120
2. Etter, M. C. J. Phys. Chem. 1991, 95, 4601
3. Legon, A. C.; Millen, D. J. Chem. Soc. Rev. 1987, 16, 467
4. Singh, P. C.; Bandyopadhyay, B.; Patwari, G. N. J. Phys. Chem. A 2008, 112, 3360
5. Singh, P. C.; Patwari, G. N. J. Phys. Chem. A 2008, 112, 4426
6. Singh, P. C.; Patwari, G. N. J. Phys. Chem. A 2008, 112, 5121
7. Maity, S.; Sedlak, R.; Hobza, P.; Patwari, G. N. Phys. Chem. Chem. Phys. 2009, 11, 9738
8. Sedlak, R.; Hobza, P.; Patwari, G. N. J. Phys. Chem. A 2009, 113, 6220
9. Maity, S.; Patwari, G. N. J. Phys. Chem. A 2009, 113, 1760
10. Barth, H. D.; Buchhold, K.; Djafari, S.; Reimann, B.; Lommatzsch, U.; Brutschy, B. Chem. Phys. 1998, 239, 49
11. Brutschy, B. Chem. Rev. 2000, 100, 3891
12. Singh, P. C.; Maity, S.; Patwari, G. N. J. Phys. Chem. A 2008, 112, 9702
13. Singh, P. C.; Patwari, G. N. Curr. Sci. 2008, 95, 469
14. Page, R. H.; Shen, Y. R.; Lee, Y. T. J. Chem. Phys. 1988, 88, 4621
15. Frisch, M. J; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision A.1; Gaussian, Inc.: Wallingford, CT, 2003.
16. Kim, S. K.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145
17. Molden: a pre- and post-processing program for molecular and electronic structures: Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123.
18. Nimlos, M. R.; Kelley, D. F.; Bernstein, E. R. J. Phys. Chem. 1989, 93, 643
19. Stearns, J. A.; Zwier, T. S. J. Phys. Chem. A 2003, 107, 10717
20. Patwari, G. N.; Ebata, T.; Mikami, N. J. Chem. Phys. 2002, 116, 6056
21. Carney, J. R.; Zwier, T. S. J. Phys. Chem. A 1999, 103, 9943
22. Ishikawa, S.; Ebata, T.; Mikami, N. J. Chem. Phys. 1999, 110, 9504
23. Helm, R. M.; Vogel, H.-P.; Neusser, H. J.; Storm, V.; Consalvo, D.; Dreizler, H. Z. Naturforsch., A: Phys. Sci. 1997, 52, 655