Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine

Dimensions

Gunasekaran, S. and Kumaresan, S. and Arunbalaji, R. and Anand, G. and Srinivasan, S. (2008) Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine. Journal of Chemical Sciences, 120 (3). pp. 315-324. ISSN 0253-4134

Full text not available from this repository.

Abstract

FTIR and FT Raman spectra of dacarbazine studied (4000-400 cm-1; 3500-100 cm-1). Geometry, vibrational frequencies, polarizability, and thermodynamic properties analyzed using Hartree-Fock, MP2, and DFT methods. Assignments compared to experimental results. X-ray geometry correlated with theoretical calculations. © Indian Academy of Sciences. © 2012 Elsevier B.V., All rights reserved.

Item Type: Article
Subjects:
Divisions: Arts and Science > School of Arts and Science, Chennai > Physics
Depositing User: Unnamed user with email techsupport@mosys.org
Last Modified: 10 Dec 2025 07:09
URI: https://vmuir.mosys.org/id/eprint/4410

Actions (login required)

View Item
View Item