fulltext.study @t Gmail

Role of the intermolecular and intramolecular hydrogen bonding on the excited-state proton transfer behavior of 3-aminophthalimide (3AP) dimer

Paper ID Volume ID Publish Year Pages File Format Full-Text
27576 44030 2011 5 PDF Available
Title
Role of the intermolecular and intramolecular hydrogen bonding on the excited-state proton transfer behavior of 3-aminophthalimide (3AP) dimer
Abstract

In this work, both the intermolecular and intramolecular hydrogen bonding of 3-aminophthalimide (3AP) dimer complex in the electronically excited state have been investigated theoretically using the time-dependent density functional theory (TDDFT) method. The calculated infrared spectrum of the hydrogen-bonded 3AP dimer complex for the S1 state shows that the CO and H–N bonds involved in the intramolecular hydrogen bond C3O5⋯H8–N6 and intermolecular hydrogen bond C1O4⋯H7′–N2′ which are markedly red-shifted compared with those predicted for the ground state. The calculated length of the two hydrogen bonds C3O5⋯H8–N6 and C1O4⋯H7′–N2′ are significantly shorter in S1 state than in the ground state. However, the bond lengths of the intramolecular hydrogen bond C3′O5⋯H8′–N6′ and intermolecular hydrogen bond C1′O4′⋯H7–N2 nearly unchanged upon electronic excitation to the S1 state. Thus, the intramolecular hydrogen bond C3O5⋯H8–N6 and intermolecular hydrogen bond C1O4⋯H7′–N2′ of the hydrogen-bonded 3AP dimer complex are stronger in the electronically excited state than in the ground state. Moreover, it has been demonstrated that the excited-state proton transfer reaction is facilitated by the electronic excited-state hydrogen bond strengthening.

Keywords
Excited state; Hydrogen bonding; Proton transfer; Infrared spectra
First Page Preview
Role of the intermolecular and intramolecular hydrogen bonding on the excited-state proton transfer behavior of 3-aminophthalimide (3AP) dimer
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
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 217, Issue 1, 1 January 2011, Pages 219–223
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
Any Questions? feel free to contact us