Journal of the American Chemical Society p. 13126 - 13140 (2017)
Update date:2022-08-02
Topics:
Pollice, Robert
Bot, Marek
Kobylianskii, Ilia J.
Shenderovich, Ilya
Chen, Peter
London dispersion constitutes one of the fundamental interaction forces between atoms and between molecules. While modern computational methods have been developed to describe the strength of dispersive interactions in the gas phase properly, the importance of inter-and intramolecular dispersion in solution remains yet to be fully understood because experimental data are still sparse in that regard. We herein report a detailed experimental and computational study of the contribution of London dispersion to the bond dissociation of proton-bound dimers, both in the gas phase and in dichloromethane solution, showing that attenuation of inter-and intramolecular dispersive interaction by solvent is large (about 70% in dichloromethane), but not complete, and that current state-of-The-Art implicit solvent models employed in quantum-mechanical computational studies treat London dispersion poorly, at least for this model system.
View Morehangzhou verychem science and technology co.ltd
website:http://www.verypharm.com
Contact:+86-571-88162785; 88162786
Address:F1502, 753 Shenhua road, Hangzhou, China
Naturalin Bio-Resource Co., Ltd
website:http://www.naturalin.com
Contact:+86-0731-84430651
Address:B1-402, Lu-Valley Enterprise Square.No.27 Wenxuan Road. Lu-Valley Hi-Tech District.
Kaiping Genuine Biochemical Pharmaceutical Co.,Ltd.
Contact:+86-750-2881198
Address:No.1, Xinke Road, Shatang Town, Kaiping, Guangdong Province, P.R.China
puyang hongda shengdao new material co.,ltd.
Contact:+86-393- 4896278
Address:No.29 East Zhongyuan Road
NanJing KaiHeng Chemical CO., LTD.
Contact:+86-25-85768391
Address:RM.1704, D, WANDA PLAZA, NO.110, MIDDLE JIANGDONG ROAD, NANJING, CHINA
Doi:10.1021/ja01588a034
(1956)Doi:10.3390/molecules18032864
(2013)Doi:10.1021/acs.jmedchem.6b01320
(2016)Doi:10.1021/acs.joc.6b01832
(2016)Doi:10.1080/10426507.2010.509877
(2011)Doi:10.1039/a605456k
(1997)