0

Time-dependent Density Functional Theory Study on the Coexistent Intermolecular Hydrogen-Bonding and Dihydrogen-Bonding of the phenol-H2O-diethylmethylsilane Complex in Electronic Excited States

Ning-Ning Wei, Ce Hao, Zhilong Xiu, Jieshan Qiu

Phys Chem Chem Phys. 2010 Aug 28;12(32):9445-51.

PMID: 20617267

Abstract:

An intermolecular coexistent hydrogen bond and a dihydrogen bond of a novel phenol-H(2)O-diethylmethylsilane (DEMS) complex in the electronically excited states were studied using the time-dependent density functional theory (TDDFT) method. Frontier molecular orbitals analysis revealed that the S(2) state of the dihydrogen-bonded phenol-H(2)O-DEMS complex is a locally excited state in which only the phenol site is electronically excited. Upon electronic excitation, the O-H and H-Si vibrational modes are red shifted compared with those calculated for the ground state. The O-H and H-Si bonds involved in the dihydrogen bond O-H...H-Si and hydrogen bond O-H...O are longer in the S(2) state than in the ground state. The H...H and H...O distances significantly shorten in the S(2) state. Thus, both the intermolecular dihydrogen bond and the hydrogen bond of the phenol-H(2)O-DEMS complex are stronger in the electronically excited state than in the ground state. In addition, the hydrogen bonding is favorable for the formation of the intermolecular dihydrogen bond in the ground state. However, they are competitive with each other in the electronically excited state.

Chemicals Related in the Paper:

Catalog Number Product Name Structure CAS Number Price
AP760327 Diethylmethylsilane Diethylmethylsilane 760-32-7 Price
qrcode
QUICK LINKS

Home

Products

About Us

Resources

Biological Stains

Top Sellers

Careers

Contact

HEADQUARTERS

Tel:

Fax:

Email:

FOLLOW US

Interested in our products & services? Need detailed information?

Privacy Policy | Cookie Policy | Copyright © 2024 Alfa Chemistry. All rights reserved.