Conformational isomerism in 1-heptanal

Journal of Molecular Structure

Volumn 795, Issue 1-3, 2006, Pages 143-154

  Fisher, Jonathan M ^a   Xu, Li Hong ^a   Suenram, R D ^b   Pate, Brooks ^c   Douglass, Kevin ^c  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^c UNIVERSITY OF VIRGINIA   (United States)

Author keywords

Ab initio; Conformational isomerism; Fourier transform microwave spectroscopy

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; HEPTANE; MAPPING; MOLECULAR BEAMS; ROTATION; SPECTRUM ANALYSIS; WATER;

AB INITIO; CONFORMATIONAL ISOMERISM; CONFORMATIONAL ISOMERS; FOURIER TRANSFORM MICROWAVE SPECTROSCOPY;

ISOMERIZATION;

EID: 33747186392     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.02.049     Document Type: Article

References (17)

1. Tasi G., Mizukami F., Pálinko I., Csontos J., Gyorffy W., Nair P., Maeda K., Toba M., Niwa S., Kiyozumi Y., and Kiricsi I. J. Phys. Chem. A 102 (1998) 7698
2. Suenram, Fraser, private communication.
3. Fraser G.T., Li-Hong Xu, Suenram R.D., and Lugez C.L. J. Chem. Phys. 112 (2000) 6209-6217
4. Fraser G.T., Suenram R.D., and Lugez C.L. J. Phys. Chem. A 104 (2000) 1141-1146
5. Fraser G.T., Suenram R.D., and Lugez C.L. J. Phys. Chem. A 105 (2001) 9859-9864
6. Certain commercial products are identified in this paper in order to specify adequately the experimental or theoretical procedures. In no case does such identification imply recommendation or endorsement by the National Institute of Standards and Technology, nor does it imply that the products are necessarily the best available for purpose.
7. http://www.acdlabs.com
8. Suenram R.D., Lovas F.J., Pereyra W., Fraser G.T., and Hight Walker A.R. J. Mol. Spectrosc. 181 (1997) 67-77
9. Suenram R.D., Grabow J.-U., Zuban A., and Leonov I. Rev. Sci. Instrum. 70 (1999) 2127-2135
10. Plusquellic D.F., Suenram R.D., Mate B., Jensen J.O., and Samuels A.C. J. Chem. Phys. 115 (2001) 3057-3067
11. The jb95 spectral fitting program can be downloaded from the following NIST web address. Available from: http://physics.nist.gov/Divisions/Div844/facilities/uvs/jb95userguide.htm
12. B.N. Taylor, C.E. Kuyatt, NIST Technical Note 1297, US Government Printing Office, Washington, DC, 20402, 1994.
13. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, 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. Wong, C. Gonzalez, J.A. Pople, gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
14. The University of New Brunswick Chorus cluster is Intel Xeon-based. Available from: http://acrl.cs.unb.ca for details.
15. The University of Calgary HP Alpha Server based Lattice cluster is part of the WestGrid project, http://www.westgrid.ca
16. Suenram R.D., Plusquellic D.F., Lovas F.J., Hight Walker A.R., Liu Q., Li-Hong Xu, Jensen J.O., and Samuels A.C. J. Mol. Spectrosc. 223 (2004) 9-19
17. Li-Hong Xu, Liu Q., Suenram R.D., Lovas F.J., Hight Walker A.R., Jensen J.O., and Samuels A.C. J. Mol. Spectrosc. 228 (2004) 243-250