| Cite this article as: Chen Yu-Feng,Chen Hui,Ren Li-Ying,Zhao Ning,Han Jin-Ling,Li Yu-Tong. Density functional theory study on Raman and ultraviolet spectra of dacarbazine molecule [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 011008 (in Chinese) |
| Density functional theory study on Raman and ultraviolet spectra of dacarbazine molecule |
| Hits 89 Download times 37 Received:May 10, 2023 Revised:May 29, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011008 |
| Key Words
Density functional theory (DFT) Dacarbazine Raman spectrum Ultraviolet spectrum |
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| Abstract
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| The structure of Dacarbazine was optimized by density functional theory ( DFT ) at the B3LYP / 6-31 + g ( d, p ) level. The Raman spectrum of Dacarbazine were obtained by frequency calculation and compared with the experimental Raman spectrum. The Raman characteristic peaks in the frequency range of 400 ~ 2000cm-1 were assigned. In addition,the frontier orbital and surface electrostatic potential of Dacarbazine was analyzed,and the possible sites of chemical reaction were predicted. The time dependent density functional theory(TDDFT) was used to calculate the ultraviolet absorption spectrum and the excited states of the molecule. At the same time,the charge transfer spectrum was obtained,and the charge transfer reletionship of Dacarbazine was analyzed. |
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