First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autorschaft

  • Irmgard Frank
  • Dominik Marx
  • Michele Parrinello

Externe Organisationen

  • Max-Planck-Institut für Festkörperforschung
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)7341-7344
Seitenumfang4
FachzeitschriftJournal of Physical Chemistry A
Jahrgang103
Ausgabenummer36
Frühes Online-Datum13 Aug. 1999
PublikationsstatusVeröffentlicht - 9 Sept. 1999
Extern publiziertJa

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 Sachgebiete

Zitieren

First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal. / Frank, Irmgard; Marx, Dominik; Parrinello, Michele.
in: Journal of Physical Chemistry A, Jahrgang 103, Nr. 36, 09.09.1999, S. 7341-7344.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Frank I, Marx D, Parrinello M. First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal. Journal of Physical Chemistry A. 1999 Sep 9;103(36):7341-7344. Epub 1999 Aug 13. doi: 10.1021/jp991238g
Frank, Irmgard ; Marx, Dominik ; Parrinello, Michele. / First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal. in: Journal of Physical Chemistry A. 1999 ; Jahrgang 103, Nr. 36. S. 7341-7344.
Download
@article{edba6252770548debe9a1594f222d7b7,
title = "First-Principles Molecular Dynamics Study of a Photochromic Molecular Crystal",
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.",
author = "Irmgard Frank and Dominik Marx and Michele Parrinello",
year = "1999",
month = sep,
day = "9",
doi = "10.1021/jp991238g",
language = "English",
volume = "103",
pages = "7341--7344",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "36",

}

Download

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 -