一二三四区视频,亚洲少妇熟女色,日本久热无码视频网,欧美国产日韩大尺度,亚洲a视频,久久少妇一区二区,日韩999无码视频,刺激久久久久久久,啊啊啊啊不要啊在线

ChemicalBook >> journal list >> The Journal of Organic Chemistry >>article
The Journal of Organic Chemistry

The Journal of Organic Chemistry

IF: 3.3
Download PDF

Solvent Effects on Photoreactivity of Valerophenone: A Combined QM and MM Study

Published:4 November 2009 DOI: 10.1021/jo902080z PMID: 19950879
Lina Ding, Lin Shen, Xue-Bo Chen, Wei-Hai Fang

Abstract

Norrish type reactions for valerophenone in aqueous solution have been investigated by using the combined methods of DFT, CASSCF, and CASPT2 with molecular mechanics. It was found that formation of the intermolecular hydrogen bond in the complex of valerophenone with water results in a blue shift of the n,π* excited states, while the Coulomb interaction between valerophenone and the bulk surrounding water is mainly responsible for the red shift of the π,π* excited states. As a result, the 3ππ* state becomes the lowest triplet state and is responsible for the long triplet lifetime observed for aqueous valerophenone. The 1nπ*, 3ππ*, and 3nπ* states were found to intersect in the same structural region, which appears to be the main reason why the intersystem crossing from 1nπ* to 3nπ* is very efficient for aqueous valerophenone and why most aromatic ketones have unique photophysical features such as a short singlet lifetime, high phosphorescence, and weak fluorescence. The Coulomb interaction between valerophenone and the bulk surrounding water has a significant influence on the α-C?C cleavage and the 1,5-H shift reaction. The 1,5-H shift is predicted to have a very small barrier on the triplet pathway and the α-C?C bond cleavages are not in competition with the 1,5-H shift reaction. This is in good agreement with the experimental findings that Norrish type II quantum yield is close to unity upon photoexcitation of aqueous valerophenone in the wavelength region of 290?330 nm.

Substances (2)

Related products
Procduct Name CAS Molecular Formula Supplier Price
Water 7732-18-5 H2O 753 suppliers $13.50-$6397.55
Valerophenone 1009-14-9 C11H14O 456 suppliers $5.00-$1050.00

Similar articles

IF:3.3

The Reactivity of the 1,4-Biradical Formed by Norrish Type Reactions of Aqueous Valerophenone: A QM/MM-Based FEP Study

The Journal of Organic Chemistry Lin Shen, Wei-Hai Fang,etc Published: 11 January 2011
IF:2.5

Progress on the study of the anticancer effects of artesunate.

Oncology Letters Xiulan Yang, Yudong Zheng,etc Published: 1 November 2021
IF:2.2

Study on the effects of sugar alcohols and Angelica keiskei flour on cookie quality, antioxidant, and nutrition

Cereal Chemistry Shengxiang Gong, Bei Xu,etc Published: 9 April 2020
安丘市| 宁河县| 库车县| 察隅县| 梅河口市| 罗甸县| 扎鲁特旗| 鹤庆县| 古蔺县| 天等县| 泌阳县| 耒阳市| 肇东市| 武川县| 疏勒县| 鱼台县| 赣州市| 杭锦旗| 九江市| 金昌市| 莱州市| 双鸭山市| 乳源| 商河县| 宜都市| 马边| 南投县| 岳阳市| 锡林郭勒盟| 佳木斯市| 雷波县| 阳东县| 石阡县| 芒康县| 达日县| 台东县| 鄂托克前旗| 齐齐哈尔市| 卫辉市| 玉田县| 石门县|