Conformational stability from variable temperature infrared spectra of xenon solutions, r 0 structural parameters, and Ab initio calculations of cyclopropylisocyanate

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2297-2307

  Durig, James R ^a   Zhou, Sarah Xiaohua ^a   Guirgis, Gamil A ^b   Wurrey, Charles J ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b Department of Teacher Education and Department of Sociology and Anthropology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO AND DFT CALCULATIONS; AB INITIO CALCULATIONS; AMBIENT TEMPERATURES; CENTRIFUGAL DISTORTION CONSTANTS; CONFORMATIONAL STABILITIES; ENTHALPY DIFFERENCES; HEAVY ATOMS; INFRARED SPECTRUM; RAMAN SPECTRUM; ROTATIONAL CONSTANTS; STRUCTURAL PARAMETER; VARIABLE TEMPERATURE; XENON SOLUTIONS;

CENTRIFUGATION; RAMAN SPECTROSCOPY; XENON;

CALCULATIONS;

EID: 79952773063     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108879u     Document Type: Article

References (36)

1. 3NCS J. Mol. Struct. 2007, 829, 88-110 (Pubitemid 46215628)
2. 0 Structural Parameters, Vibrational Spectra, Ab Initio Calculations and Barriers to Internal Rotation and Linearity of Methylisocyanate J. Mol. Struct. 2009, 924, 111-119
3. Durig, J. R.; Zheng, C. Conformational Stability, Structural Parameters and Vibrational Assignment from Variable Temperature Infrared Spectra of Krypton Solutions and Ab Initio Calculations of Ethylisothiocyanate Spectrochim. Acta 2007, 68, 783-795 (Pubitemid 47499207)
4. Durig, J. R.; Zhou, S. X.; Zheng, C.; Durig, D. T. Conformational Stability, Structural Parameters and Vibrational Assignment from Variable Temperature Infrared Spectra of Xenon and Krypton Solutions and Ab Initio Calculations of Ethylisocyanate J. Mol. Struct. 2010, 971, 23-32
5. Sakaizumi, T.; Ohashi, O.; Yamaguchi, I. Microwave Spectrum of Ethyl Isothiocyanate Bull. Chem. Soc. Jpn. 1976, 49, 948-953
6. Palmer, M. H.; Nelson, A. D. The Structures of the Azido-, Isocyanato- and Isothiocyanato-Derivatives of Methane and Silane and their Derivatives. A Comparison of Ab Initio with Experimental Results J. Mol. Struct. 2004, 689, 161-173 (Pubitemid 38296323)
7. Durig, J. R.; Zheng, C. Conformational Stability, Structural Parameters and Vibrational Assignment from Variable Temperature Infrared Spectra of Krypton Solutions and Ab Initio calculations of Ethylisothiocyanate Spectrochim. Acta 2007, 68, 783-795 (Pubitemid 47499207)
8. Durig, J. R.; Berry, R. J.; Wurrey, C. J. Microwave, Infrared and Raman Spectra, Conformational Stability, Structure, Dipole Moment and Vibrational Assignment for Cyclopropylisocyanate J. Am. Chem. Soc. 1988, 110, 718-726
9. Nguyen, M. T.; Hajnal, M. R.; Vanquickenborne, L. Q.; Ha, T.-K.; Stohner, J. Structure and Conformation of Chlorosulfonylisocyanate and Cyclopropylisocyanate J. Chem. Soc., Faraday Trans. 1993, 89, 2381-2384
10. Heldmann, C.; Dreizler, H. Investigation of the Microwave Spectrum of Cyclopropyl Isocyanate. An Example for the Failure of Centrifugal Distortion Theory Z. Naturforsch. 1990, 45, 1175-1184
11. Kricheldorf, H. R.; Regel, W. Reaktionen mit Silylaziden, 4. Über Cyclopropylisocyanate Chem. Ber. 1973, 106, 3753-3764
12. Kricheldorf, H. R.; Regel, W. Reaktionen mit Silylaziden, 5. Notiz über die Acylierung und Alkylierung von Trimethylsilylazid Chem. Ber. 1973, 106, 3765-3768
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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 E.01, Gaussian, Inc., Wallingford, CT, 2004.
14. Pulay, P. Ab Initio Calculation of Force Constants and Equilibrium Geometries. I. Theory Mol. Phys. 1969, 17, 197-204
15. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
16. Guirgis, G. A; Zhu, X.; Yu, Z.; Durig, J. R. Raman and Infrared Spectra, Conformational Stability, Normal Coordinate Analysis, Vibrational Assignment, and Ab Initio Calculations of 3,3-Difluorobutene J. Phys. Chem. A 2000, 104, 4383-4393
17. Frisch, M. J.; Yamaguchi, Y.; Gaw, J. F.; Schaefer, H. F., III; Binkley, J. S. Analytic Raman Intensities from Molecular Electronic Wave Functions J. Chem. Phys. 1986, 84, 531-532
18. Amos, R. D. Calculation of Polarizability Derivatives Using Analytic Gradient Methods Chem. Phys. Lett. 1986, 124, 376-381
19. Polavarapu, P. L. Ab Initio Vibrational Raman and Raman Optical Activity Spectra J. Phys. Chem. 1990, 94, 8106-8112
20. Chantry, G. W. In The Raman Effect; Anderson, A., Ed.; Marcel Dekker, Inc.: New York, NY, 1971; Vol. 1, Chap. 2.
21. Van der Veken, B. J.; Herrebout, W. A.; Durig, D. T.; Zhao, W.; Durig, J. R. Conformational Stability of 3-Fluoropropene in Rare Gas Solutions from Temperature-Dependent FT-IR Spectra and Ab Initio Calculations J. Phys. Chem. A 1999, 103, 1976-1985
22. 0 (C-H) Distances Struct. Chem. 2004, 15, 149-157
23. McKean, D. C. New Light on the Stretching Vibrations, Lengths and Strengths of CH, SiH and GeH Bonds J. Mol. Struct. 1984, 113, 251-266
24. Bulanin, M. O. Infrared Spectroscopy in Liquefied Gases J. Mol. Struct. 1973, 19, 59-79
25. Van der Veken, B. J.; DeMunck, F. R. An Infrared Study of Monomeric and Oligomeric (n = 2, 3, and 4) Hydrogen Chloride in Liquified Noble Gases J. Chem. Phys. 1992, 97, 3060-3072
26. Herrebout, W. A.; van der Veken, B. J.; Wang, A.; Durig, J. R. Enthalpy Difference between Conformers of n -Butane and the Potential Function Governing Conformational Interchange J. Phys. Chem. 1995, 99, 578-585
27. Bulanin, M. O. Spectroscopy of Molecules in Liquid Noble Gases J. Mol. Struct. 1995, 347, 73-82
28. Galabov, B; Kim, S.; Xie, Y.; Schaefer, H. F., III; Leininger, M. L.; Durig, J. R. Conformations of Allyl Amine: Theory vs Experiment J. Phys. Chem. A 2008, 112, 2120-2124
29. Schwendeman, R. H.; Jacobs, G. D.; Krigas., T. M. Molecular Structure of Cyclpropyl Chloride J. Chem. Phys. 1964, 40, 1022-1028
30. 2:CHNCO (Vinyl Isocyanate) J. Mol. Spectrosc. 1978, 70, 216-228
31. Bouchy, A.; Roussy, G. Geometrical and Electronic Structure of Two Conformers of Vinyl Isocyanate by Microwave Spectroscopy J. Mol. Spectrosc. 1977, 68, 156-65
32. Yamada, K. Molecular Structure and Centrifugal Distortion Constants of Isocyanic Acid from the Microwave, Millimeterwave, and Far Infrared Spectra J. Mol. Spectrosc. 1980, 79, 323-346
33. Penn, R. E.; Bogg, J. E. Substituent-Induced Asymmetry of Cyclopropane Ring J. Chem. Soc., Chem. Commun. 1972, 666-667
34. Durig, J. R.; Sullivan, J. F.; Berry, R. J.; Cradock, S. An Electron Diffraction and Ab Initio Investigation of Cyclopropylisothiocyanate J. Chem. Phys. 1987, 86, 4313-4318
35. Groner, P.; Church, J. S.; Li, Y. S.; Durig, J. R. Spectra and Structure of Organophosphorus Compounds. XXIII. Microwave Spectra, Electric Dipole Moment and Molecular Structure of Two Conformers of Ethyldifluorophosphine J. Chem. Phys. 1985, 82, 3894-3902
36. Winnewisser, M.; Winnewisser, B. P.; Medvedev, I. R.; de Lucia, F. C.; Ross, S. C.; Bates, L. M. The Hidden Kernel of Molecular Quasi-Linearity: Quantum Monodromy J. Mol. Struct. 2006, 798, 1-26 (Pubitemid 44485696)