Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory

被引：19
|
作者：
Yuan Mei-Rong [1 ,2 ]
Song Yu [1 ,2 ]
Xu Yong-Jin [1 ,2 ]
机构：
[1] Tsinghua Univ Shenzhen, Res Inst, Ctr Adv Mat & Biotechnol, Lab Adv Energy Storage Mat & Devices, Shenzhen 518057, Peoples R China
[2] Tsinghua Univ Shenzhen, Res Inst, Key Lab Electrochem Energy Storage Devices, Shenzhen 518057, Peoples R China
来源：
SPRINGERPLUS | 2014年 / 3卷
关键词：
Thiophene; DFT; Vibrational spectra; NMR analysis; UV-vis spectra; REGIOREGULAR POLY(3-HEXYL THIOPHENE); CARBON; SUPERCAPACITOR; POLYTHIOPHENE; COPOLYMERS; LENGTH; FILMS; 3-(4-FLUOROPHENYL)THIOPHENE; TRANSISTORS; OLIGOMERS;
D O I：
10.1186/2193-1801-3-701
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
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 C-13 and H-1 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.
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收藏
页数：13
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