Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone

Michael L. McKee; Metin Balci; Hamdullah Kilic

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone

【24h】

Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone

机译：环丁二烯和苯并环丁烯与对-和邻-奎宁融合的计算研究

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

Cyclobutadiene and benzocyclobutenes fused to o- and p-quinone have been studied by computational methods. Geometries were optimized at the B3LYP/6-31G↑(*) level, and absolute NMR shielding values were calculated using the GIAO method with the HF/6-31G↑(*) basis set. NICS values of the compounds 8b,c and 9b,c indicate strong antiaromatic character for cyclobutadiene units. However, 8a and 9a show negative NICS values where the quinodal system reduces the antiaromaticity significantly by forcing these systems to possess a dimethylene-like structure. The calculated ↑(13)C NMR chemical shifts of 6-9 and parent systems are in very good agreement with literature values.

机译：已经通过计算方法研究了与邻醌和对醌稠合的环丁二烯和苯并环丁烯。在B3LYP / 6-31G↑（*）级别优化了几何形状，并使用GIAO方法和HF / 6-31G↑（*）基础集计算了绝对NMR屏蔽值。化合物8b，c和9b，c的NICS值表明环丁二烯单元具有很强的抗芳香特性。但是，图8a和图9a显示了NICS负值，其中通过使这些体系具有二亚甲基样结构，喹诺酮体系显着降低了抗芳香性。计算出的6-9和母体系统的^（13）C NMR化学位移与文献值非常吻合。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第16期|共6页
作者
Michael L. McKee; Metin Balci; Hamdullah Kilic;
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. Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone [J] . Michael L. McKee, Metin Balci, Hamdullah Kilic, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第13期

机译：环丁二烯和苯并环丁烯与对-和邻-奎宁融合的计算研究
2. Cyclobutadiene nickel complex as a catalyst for CH-activation reactions: computational study [J] . Ankudinov Nikita M., Perekalin Dmitry S. Mendeleev Communications . 2019,第3期

机译：环丁二烯镍复合物作为CH活化反应的催化剂：计算研究
3. Photoisomerization of Silyl-Substituted Cyclobutadiene Induced by sigma - pi* Excitation: A Computational Study [J] . Qu Zexing, Yang Chen, Liu Chungen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第3期

机译：σ-> pi *激发诱导的甲硅烷基取代的环丁二烯的光异构化：计算研究
4. Examination of Multi-shot Laser Induced Damage on Uncoated Fused Silica Substrates at the Surface and in the Bulk Material Using P- Polarized 1 ns 1.5 kHz Laser Pulses at 1064 nm [C] . Furqan L. Chiragh, Oleg A. Konoplev, Aleksey A. Vasilyev, Annual laser damage symposium . 2013

机译：使用1064 nm的P极化1 ns 1.5 kHz激光脉冲，对表面和散装材料中未涂覆的熔融石英基底的多次激光诱导损伤进行检查
5. Fused deposition of ceramics: A comprehensive experimental, analytical and computational study of material behavior, fabrication process and equipment design. [D] . Bellini, Anna. 2002

机译：陶瓷熔融沉积：材料性能，制造工艺和设备设计的综合实验，分析和计算研究。
6. Experimental and Computational Study of the (Z)‑Selective Formation of Trisubstituted Olefins and Benzo-Fused Oxacycles from the Ruthenium-Catalyzed Dehydrative C–H Coupling of Phenols with Ketones [O] . Hanbin Lee, Manoj V. Mane, Ho Ryu, -1

机译：钌催化的苯酚与酮的脱水C–H偶联形成三取代烯烃和苯并氧杂环的（Z）选择性形成的实验和计算研究
7. Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane [O] . Sumita Masato, Saito Kazuya, Tateyama Yoshitaka 2011

机译：四叔丁基取代的环丁二烯与四面戊二烯之间光和热反应的计算研究

Computational Studies of Cyclobutadiene and Benzocyclobutene Fused to p- and o-Quinone

摘要

著录项

相似文献

相关主题

期刊订阅