C-H⋯Y hydrogen bonds in the complexes of p-cresol and p-cyanophenol with fluoroform and chloroform

Journal of Physical Chemistry A

Volumn 117, Issue 11, 2013, Pages 2307-2316

  Shirhatti, Pranav R ^a,c   Maity, Dilip K ^b   Wategaonkar, Sanjay ^a  

^a TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

^c UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL STUDIES; FLUORESCENCE-DEPLETION; GLOBAL MINIMUM STRUCTURE; HYDROGEN-BONDED COMPLEXES; MULTIPLE HYDROGEN BONDING; SPECTROSCOPIC INVESTIGATIONS; STRETCHING FREQUENCY; SUPERSONIC JET EXPANSION;

CHLORINE COMPOUNDS; HYDROGEN BONDS; SUPERSONIC AERODYNAMICS;

COMPLEXATION;

EID: 84875460363     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp311596x     Document Type: Article

References (27)

1. Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P. Definition of the Hydrogen Bond (IUPAC Recommendations 2011) Pure Appl. Chem. 2011, 83, 1637-1641
2. Hobza, P.; Spirko, V.; Havlas, Z.; Buchhold, K.; Reimann, B.; Barth, H. D.; Brutschy, B. Anti-Hydrogen Bond between Chloroform and Fluorobenzene Chem. Phys. Lett. 1999, 299, 180-186
3. Hobza, P.; Havlas, Z. Blue-Shifting Hydrogen Bonds Chem. Rev. 2000, 100, 4253-4264
4. Hobza, P.; Havlas, Z. Improper, Blue-Shifting Hydrogen Bond Theor. Chem. Acc. 2002, 108, 325-334
5. Kryachko, E. S. Hydrogen Bonding-New Insights; Springer: New York, 2006.
6. van der Veken, B. J.; Herrebout, W. A.; Szostak, R.; Shchepkin, D. N.; Havlas, Z.; Hobza, P. The Nature of Improper, Blue-Shifting Hydrogen Bonding Verified Experimentally J. Am. Chem. Soc. 2001, 123, 12290-12293
7. 4J. Am. Chem. Soc. 2002, 124, 11854-11855
8. 3with Dimethyl Ether J. Am. Chem. Soc. 2002, 124, 7490-7498
9. Scheiner, S.; Kar, T. Red-Versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? J. Phys. Chem. A 2002, 106, 1784-1789
10. Reimann, B.; Buchhold, K.; Vaupel, S.; Brutschy, B.; Havlas, Z.; Spirko, V.; Hobza, P. Improper, Blue-Shifting Hydrogen Bond between Fluorobenzene and Fluorobenzene J. Phys. Chem. A 2001, 105, 5560-5566
11. n=1-3Clusters J. Chem. Phys. 2001, 114, 7866-7876
12. 2in the Gas Phase J. Chem. Phys. 2006, 124, 214316
13. 3Complexes (X = Cl, F) Phys. Chem. Chem. Phys. 2010, 12, 6650-6659
14. Chakraborty, S. Spectroscopic Studies of Conventional and Non-Conventional Hydrogen Bonding; Tata Institute of Fundamental Research: Mumbai, India, 2009.
15. Rothman, L. S.; Gordon, I. E.; Barbe, A.; Benner, D. C.; Bernath, P. E.; Birk, M.; Boudon, V.; Brown, L. R.; Campargue, A.; Champion, J. P. The HITRAN 2008 Molecular Spectroscopic Database J. Quant. Spectrosc. Radiat. Transfer 2009, 110, 533-572
16. Frisch, M. J.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09; Revision A.01; Gaussian, Inc., Wallingford, CT, 2004.
17. Bader, R. Atoms in Molecules: A Quantum Theory; Calderon Press: Oxford, 1994; Vol. 22.
18. AIM2000, 2nd ed.; Bielfeld, Germany, 2002.
19. Glendening, E. D.; Badenhoop, J. K.; Reed, A. K.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0; Theoretical Chemistry Institute, University of Wisconsin, Madison, 2001.
20. 2O-Cluster Spectra J. Chem. Phys. 1991, 94, 1717-1723
21. 2S Complexes J. Phys. Chem. A 2009, 113, 5633-5643
22. Herzberg, G. Molecular Spectra and Molecular Structure; Van Nostrand Reinhold: New York, 1945; Vol. 2.
23. 3Association in the Gas Phase Phys. Chem. Chem. Phys. 2010, 12, 13555-13565
24. Li, C. Y.; Pradhan, M.; Tzeng, W. B. Mass Analyzed Threshold Ionization Spectroscopy of P-Cyanophenol Cation and the CN Substitution Effect Chem. Phys. Lett. 2005, 411, 506-510
25. Koch, U.; Popelier, P. L. A. Characterization of C-H-O Hydrogen-Bonds on the Basis of the Charge-Density J. Phys. Chem. 1995, 99, 9747-9754
26. Fujii, A.; Shibasaki, K.; Kazama, T.; Itaya, R.; Mikami, N.; Tsuzuki, S. Experimental and Theoretical Determination of the Accurate Interaction Energies in Benzene-Halomethane: The Unique Nature of the Activated CH/pi Interaction of Haloalkanes Phys. Chem. Chem. Phys. 2008, 10, 2836-2843
27. Joseph, J.; Jemmis, E. D. Red-, Blue-, or No-Shift in Hydrogen Bonds: A Unified Explanation J. Am. Chem. Soc. 2007, 129, 4620-4632