Theoretical calculations and vibrational spectra of 1,4-benzodioxan in its S1(π, π*) electronic excited state

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 68, Issue 5, 2007, Pages 1170-1173

  Yang, Juan ^a   Choo, Jaebum ^b   Kwon, Ohyun ^c   Laane, Jaan ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b Hanyang University   (South Korea)

^c Samsung Advanced Institute of Technology (SAIT)   (South Korea)

Author keywords

1,4 Benzodioxan; Electronic states; Molecular structures; Theoretical calculations; Vibrational spectra

Indexed keywords

BENZODIOXAN; THEORETICAL CALCULATIONS; TURBOMOLE PROGRAMS;

ELECTRONIC STATES; EXCITED STATES; GAUSSIAN DISTRIBUTION; GROUND STATE; MOLECULAR STRUCTURE;

VIBRATIONAL SPECTRA;

1,4 BENZODIOXAN; 1,4-BENZODIOXAN; DIOXANE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; ELECTRON; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

DIOXANES; ELECTRONS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 36348943914     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.01.016     Document Type: Article

References (11)

1. Autrey D., Yang J., and Laane J. J. Mol. Struct. 661-662 (2003) 23
2. Yang J., Wagner M., and Laane J. J. Phys. Chem. A 110 (2006) 9805
3. 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., and Pople J.A. GAUSSIAN 03 (2004), Gaussian, Inc., Wallingford, CT
4. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Chem. Phys. Lett. 162 (1989) 165
5. Furche F., and Ahlrichs R. J. Chem. Phys. 117 (2002) 7433
6. Autrey D., Choo J., and Laane J. J. Phys. Chem. 105 (2001) 10230
7. Choo J., Kim S., Drucker S., and Laane J. J. Phys. Chem. A 107 (2003) 10655
8. Yang J., McCann K., and Laane J. J. Mol. Struct. 695-696 (2004) 339
9. Al-Saadi A., and Laane J. J. Mol. Struct. 830 (2007) 46
10. Rishard M.Z.M., Irwin R.M., and Laane J. J. Phys. Chem. A 11 (2006) 825
11. Pillsbury N., Choo J., Laane J., and Drucker S. J. Phys. Chem. A 107 (2003) 10648