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.

引用

页数：13

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