成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

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

The Journal of Organic Chemistry

IF: 3.29
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 527 suppliers $13.50-$6397.55
Valerophenone 1009-14-9 C11H14O 459 suppliers $6.00-$841.45

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