Details
| Original language | English |
|---|---|
| Pages (from-to) | 7341-7344 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry A |
| Volume | 103 |
| Issue number | 36 |
| Early online date | 13 Aug 1999 |
| Publication status | Published - 9 Sept 1999 |
| Externally published | Yes |
Abstract
We present first-principles calculations for the thermal reaction in the photochromic molecular crystals of 2-(2′,4′-dinitrobenzyl)-pyridine (DNBP). Under irradiation this dye molecule undergoes a characteristic change of color as a result of an intramolecular proton-transfer reaction. By simulating the thermal reaction with first-principles molecular dynamics, we show that during the thermal proton transfer a hydrogen bond from the o-nitro group to the migrating proton is formed intermediately, which serves as a "bridge" between the educt and product forms. Furthermore, we present the experimentally not accessible structures of the crystalline photoisomers. On the basis of our results we conclude that photoisomerization is possible in the crystalline phase. This property is of elementary interest for technical applications of this system.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 103, No. 36, 09.09.1999, p. 7341-7344.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal
AU - Frank, Irmgard
AU - Marx, Dominik
AU - Parrinello, Michele
PY - 1999/9/9
Y1 - 1999/9/9
N2 - We present first-principles calculations for the thermal reaction in the photochromic molecular crystals of 2-(2′,4′-dinitrobenzyl)-pyridine (DNBP). Under irradiation this dye molecule undergoes a characteristic change of color as a result of an intramolecular proton-transfer reaction. By simulating the thermal reaction with first-principles molecular dynamics, we show that during the thermal proton transfer a hydrogen bond from the o-nitro group to the migrating proton is formed intermediately, which serves as a "bridge" between the educt and product forms. Furthermore, we present the experimentally not accessible structures of the crystalline photoisomers. On the basis of our results we conclude that photoisomerization is possible in the crystalline phase. This property is of elementary interest for technical applications of this system.
AB - We present first-principles calculations for the thermal reaction in the photochromic molecular crystals of 2-(2′,4′-dinitrobenzyl)-pyridine (DNBP). Under irradiation this dye molecule undergoes a characteristic change of color as a result of an intramolecular proton-transfer reaction. By simulating the thermal reaction with first-principles molecular dynamics, we show that during the thermal proton transfer a hydrogen bond from the o-nitro group to the migrating proton is formed intermediately, which serves as a "bridge" between the educt and product forms. Furthermore, we present the experimentally not accessible structures of the crystalline photoisomers. On the basis of our results we conclude that photoisomerization is possible in the crystalline phase. This property is of elementary interest for technical applications of this system.
UR - http://www.scopus.com/inward/record.url?scp=0001606851&partnerID=8YFLogxK
U2 - 10.1021/jp991238g
DO - 10.1021/jp991238g
M3 - Article
AN - SCOPUS:0001606851
VL - 103
SP - 7341
EP - 7344
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 36
ER -