A Theoretical Investigation of the Torsional Potential in 3, 3'-Dimethyl-2, 2'-bithiophene and 3, 4'-Dimethyl-2, 2'-bithiophene: A Comparison between HF, MP2, and DFT Theory

Alessandro Bongini; Andrea Bottoni

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Theoretical Investigation of the Torsional Potential in 3, 3'-Dimethyl-2, 2'-bithiophene and 3, 4'-Dimethyl-2, 2'-bithiophene: A Comparison between HF, MP2, and DFT Theory

【24h】

A Theoretical Investigation of the Torsional Potential in 3, 3'-Dimethyl-2, 2'-bithiophene and 3, 4'-Dimethyl-2, 2'-bithiophene: A Comparison between HF, MP2, and DFT Theory

机译：3，3'-二甲基-2，2'-联噻吩和3，4'-二甲基-2，2'-联噻吩的扭转势的理论研究：HF，MP2和DFT理论的比较

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The torsional potential curve of 3, 3' -dimethyl-2, 2'-bithiophene has been investigated at the MP2 and DFT (B3L YP and BL YP) levels with the 6-31G~* basis. The DFT (B3L YP) method has also been used to compute the torsional curve for 3, 4'-dimethyl-2, 2'-bithiophene. In contrast with previous HF computations, our results indicate for both isomers the existence of a syn-gauche and an anti-gauche conformational minimum. This finding is in agreement with X-ray structural investigations and UV data. Our computations point out the importance of including the correlation energy contributions to study the conformational properties of oligo and polythiophenes and indicate that the DFT approach (in particular the hybrid B3L YP functional) provides a description of these systems which is in satisfactory agreement with the experimental evidence.

机译：以6-31G〜*为基准，在MP2和DFT（B3L YP和BL YP）水平下研究了3，3'-二甲基-2，2'-联噻吩的扭转势曲线。 DFT（B3L YP）方法也已用于计算3，4'-二甲基-2，2'-联噻吩的扭转曲线。与以前的HF计算相反，我们的结果表明两种异构体均存在顺式和反式构象最小值。这一发现与X射线结构研究和UV数据相符。我们的计算指出了包括相关能量贡献以研究寡核苷酸和聚噻吩的构象性质的重要性，并表明DFT方法（特别是B3L YP杂化杂化功能）提供了对这些系统的描述，与实验结果令人满意证据。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第34期|共5页
作者
Alessandro Bongini; Andrea Bottoni;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. A Theoretical Investigation of the Torsional Potential in 3, 3'-Dimethyl-2, 2'-bithiophene and 3, 4'-Dimethyl-2, 2'-bithiophene: A Comparison between HF, MP2, and DFT Theory [J] . Alessandro Bongini, Andrea Bottoni The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第34期

机译：3，3'-二甲基-2，2'-联噻吩和3，4'-二甲基-2，2'-联噻吩的扭转势的理论研究：HF，MP2和DFT理论的比较
2. Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation [J] . AndreaAlparone Advances in physical chemistry . 2013,第1期

机译：2，2'-联噻吩构象的二次谐波产生，电光普克尔效应和静态一阶超极化性：HF，MP2和DFT理论研究
3. Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push-pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods [J] . Marcano E., Squitieri E., Murgich J., Computational & theoretical chemistry . 2012,第Null期

机译：DAAD四极推挽分子的静态（动态）极化率和第二超极化率的理论研究。 HF（TD-HF），DFT（TD-B3LYP）和MP2（TD-MP2）方法之间的比较
4. Bithiophene based red light emitting material - Photophysical and DFT studies [C] . Makesh Mohan, M. N. Satyanarayan, Darshak R. Trivedi DAE Solid State Physics Symposium . 2019

机译：基于苯丙酚的红发光材料 - 光药和DFT研究
5. Investigation of theoretical basis of DFT accuracy and study of ferroelectric disordered solution by a multiscale approach. [D] . Grinberg, Ilya. 2002

机译：DFT精度的理论基础研究和铁电无序溶液的多尺度研究。
6. Bis(4,4′-dimethyl-2,2′-bipyridine)oxidovanadium(IV) Sulfate Dehydrate: Potential Candidate for Controlling Lipid Metabolism? [O] . Renata Francik, Jadwiga Kryczyk-Kozioł, Sławomir Francik, 2006

机译：双（4,4'-二甲基-2,2'-联吡啶）氧化钒（IV）硫酸盐脱水：控制脂质代谢的潜在候选对象？
7. Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2′-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation [O] . Andrea Alparone 2013

机译：二次谐波发电，电光孔隙效应，静态一阶超尖均匀的2,2'-二硫代蛋白塑造剂：HF，MP2和DFT理论研究

A Theoretical Investigation of the Torsional Potential in 3, 3'-Dimethyl-2, 2'-bithiophene and 3, 4'-Dimethyl-2, 2'-bithiophene: A Comparison between HF, MP2, and DFT Theory

摘要

著录项

相似文献

相关主题

期刊订阅