Theoretical investigation on the acceptor role of σ* MOs in three and four-membered ring thio compounds and their open chain analogues. Comparison of ground state, lowest energy triplet state and anion properties

Christine Dezarnaud-Dandine; Alain Sevin

首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Theoretical investigation on the acceptor role of σ* MOs in three and four-membered ring thio compounds and their open chain analogues. Comparison of ground state, lowest energy triplet state and anion properties

【24h】

Theoretical investigation on the acceptor role of σ* MOs in three and four-membered ring thio compounds and their open chain analogues. Comparison of ground state, lowest energy triplet state and anion properties

机译：对三元和四元环硫化合物及其开放链类似物中σ* MOs受体作用的理论研究。基态，最低能量三重态和阴离子性质的比较

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

Ab initio SCF-CI (6-31G**/MP2 and 6-31G**/MP4) computation of the singlet ground state, lowest energy triplet and anion states have been carried out for a series of divalent sulfur compounds. The aim of this study was to provide an insight into the acceptor capacity of a* MOs involved in the temporary states created in X-ray photoabsorption and electron transmission spectroscopies. A roughly parallel behavior is observed between triplet and anion species, either for vertical (GS geometry) or relaxed moieties. Qualitative correlations are presented between the calculated energies and molecular properties such as the C-S bond length or the energy of the first virtual a~* MO.

机译：对于一系列二价硫化合物，已经从头计算SCF-CI（6-31G ** / MP2和6-31G ** / MP4）的单重基态，最低能量三重态和阴离子态。这项研究的目的是提供对参与在X射线光吸收和电子透射光谱中创建的临时状态的a * MO的受体容量的了解。对于垂直（GS几何）或松弛部分，在三重态和阴离子种类之间观察到大致平行的行为。在计算出的能量和分子特性（例如C-S键长或第一个虚拟a〜* MO的能量）之间存在定性相关性。

著录项

来源
《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |1995年第3期|共10页
作者
Christine Dezarnaud-Dandine; Alain Sevin;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Anion; Ground state; Thio compound; Triplet state;

机译：阴离子;基态;硫代化合物;三重态;

相似文献

外文文献
专利

1. Theoretical investigation on the acceptor role of σ* MOs in three and four-membered ring thio compounds and their open chain analogues. Comparison of ground state, lowest energy triplet state and anion properties [J] . Christine Dezarnaud-Dandine, Alain Sevin Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1995,第1a3期

机译：对三元和四元环硫化合物及其开放链类似物中σ* MOs受体作用的理论研究。基态，最低能量三重态和阴离子性质的比较
2. Theoretical Characterization of Intramolecular Proton Transfer in the Ground and the Lowest-Lying Triplet Excited States of 1-Amino-3-Propenal:A Methodolkogical Comparison [J] . FORES MARTA Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2000,第4期

机译：1-氨基-3-丙烯醛在地面中的分子内质子转移和最低沉积的三重态激发态的理论表征：方法学比较
3. Theoretical investigation on the structures and thermodynamic properties of mixed boron-, nitrogen- and oxygen-containing three- and four-membered rings BnNmOHp (n=0-3, m=0-3, p=0-3) [J] . Ma DX, Ren FD, Hu TP, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2010,第1a3期

机译：含硼，氮和氧的三元和四元混合环BnNmOHp（n = 0-3，m = 0-3，p = 0-3）的结构和热力学性质的理论研究
4. Theoretical investigation on thermoelectric properties of (Ca,Sr,Ba)Fe_2(As/Bi)_2 compounds under temperature [C] . D. S. Jayalakshmi, M. Sundareswari, E. Viswanathan, National Conference on Thermophysical Properties . 2018

机译：（CA，SR，BA）FE_2（AS / BI）_2型化合物在温度下的热电性质的理论研究
5. I. THEORETICAL STUDY OF THE THERMOELASTIC AND ELASTIC PROPERTIES OF ELASTIN MODEL COMPOUNDS. II. MODELS FOR THE TRAPPING OF CYCLIC POLY(DIMETHYLSILOXANE) (PDMS) CHAINS IN PDMS NETWORKS AND IMPLICATIONS OF BACKBONE INVERSION ON THE CONFIGURATIONAL CHARACTERISTICS OF PDMS. III. THEORETICAL STUDY OF THE METHYL PROTON NMR SPECTRUM OF POLY(ALPHA-METHYLSTYRENE). [D] . DEBOLT, LAWRENCE C. 1986

机译：I.弹性蛋白模型化合物的热弹性和弹性性质的理论研究。二。 PDMS网络中圈闭聚二甲基硅氧烷（PDMS）链的模型以及骨干反演对PDMS构造特性的影响。三，聚（甲基-苯乙烯基）甲基质子核磁共振谱的理论研究。
6. Of Chains and Rings: Synthetic Strategies and Theoretical Investigations for Tuning the Structure of Silver Coordination Compounds and Their Applications [O] . Tünde Vig Slenters, Jorge L. Sagué, Priscilla S. Brunetto, 2010

机译：和环的研究：调节银配位化合物结构的合成策略和理论研究及其应用
7. Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4 [O] . Zhou, Xin, Hrovat, David A., Borden, Weston T., 1943- 2010

机译：2B1g和2a2u状态的环丁烷四氢呋喃自由基和自由基阴离子的相对能量的计算提供了中性分子的3B2u基态的进一步证据：（CO）4的三重态基态预测的建议实验测试
8. The Role of Material Properties in Determining Ground Motion from High Energy Detonations [R] . Jones, A. H., Green, S. J. 1973

机译：材料特性在确定高能爆轰地面运动中的作用

Theoretical investigation on the acceptor role of σ* MOs in three and four-membered ring thio compounds and their open chain analogues. Comparison of ground state, lowest energy triplet state and anion properties

摘要

著录项

相似文献

相关主题

期刊订阅