Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory
Mei-Rong, Y; Yu, S; Yong-Jin, X
HERO ID
2899364
Reference Type
Journal Article
Year
2014
Language
English
PMID
| HERO ID | 2899364 |
|---|---|
| In Press | No |
| Year | 2014 |
| Title | Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory |
| Authors | Mei-Rong, Y; Yu, S; Yong-Jin, X |
| Volume | 3 |
| Page Numbers | 701 |
| Abstract | Quantum chemistry calculations have been performed to compute the optimized geometries, vibrational frequencies, and Mulliken Charges at B3LYP/6-31G(d) and B3LYP/6-311++G(d,p) levels for 3-(4-fluorophenyl)thiophene (FPT), 3-(4-nitrophenyl)thiophene (NPT) and 3-(4-cyanophenyl) thiophene (CPT) in the ground state. In addition, the (13)C and (1)H NMR are calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods. The singlet electronic excited state properties of the three compounds were investigated using the time-dependent density functional method (TD-DFT) at the B3LYP/6-311++G(d,p)//TD- B3LYP/6-311++G(d,p) level of theory. The influence of the substituted groups on C9 atom is discussed. |
| Doi | 10.1186/2193-1801-3-701 |
| Pmid | 26034691 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Journal: SpringerPlus ISSN: 2193-1801 |
| Is Public | Yes |
| Language Text | English |