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Time-dependent density functional theory study of the excited-state dihydrogen bond O–H⋯H–Si

Paper ID Volume ID Publish Year Pages File Format Full-Text
27108 44001 2010 5 PDF Available
Title
Time-dependent density functional theory study of the excited-state dihydrogen bond O–H⋯H–Si
Abstract

Intermolecular dihydrogen bonding in the electronically excited states of a phenol–diethylmethylsilane (DEMS) complex was studied theoretically using the time-dependent density functional theory (TDDFT) method. Analysis of the frontier molecular orbitals revealed a locally excited S1 state for the dihydrogen-bonded phenol–DEMS complex in which only the phenol moiety is electronically excited. The calculated infrared spectrum of the phenol–DEMS complex is quite different from that of previously studied S1 state of a dihydrogen-bonded phenol–borane-trimethylamine complex. The O–H and Si–H stretching vibrational modes appear as intense, sharp peaks for the S1 state which are slightly red-shifted compared with those predicted for the ground state. Upon electronic excitation to the S1 state, the O–H and Si–H bonds involved in the dihydrogen bond O–H⋯H–Si lengthen slightly, while the C–O bond shortens. The calculated H⋯H distance is significantly shorter in the S1 state than in the ground state. Thus, the intermolecular dihydrogen bond of the phenol–DEMS complex is stronger in the electronically excited state than in the ground state.

Keywords
Dihydrogen bond; Infrared spectra; Electronically excited state; Time-dependent density functional theory
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Time-dependent density functional theory study of the excited-state dihydrogen bond O–H⋯H–Si
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 210, Issue 1, 5 February 2010, Pages 77–81
Authors
, , , , , , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
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