Evidence of Low-Temperature Phase Transition in Tetracene-Tetracyanoquinodimethane Complex

Multitemperature X-ray diffraction and vibrational spectroscopic studies of tetracene-tetracyanoquinodimethane (TCNQ) charge transfer cocrystals have revealed the existence of a reversible phase transition in the temperature interval 150-200 K. It was shown that a new monoclinic polymorph of the cocrystal exists above that temperature range, with a structure that is very similar to the one previously described in the literature as being triclinic. The crystal structures of the two polymorphs were also calculated with periodic density functional theory quantum chemical calculations, and their geometries were compared to the experimental ones. The degree of charge transfer in both polymorphs was characterized using alteration in the bond lengths of the TCNQ molecule and frequency shifts obtained from vibrational spectroscopy data. © 2018 American Chemical Society.

Авторы
Averkiev B. 1 , Isaac R.2 , Jucov E.V.1 , Khrustalev V.N. 1, 3 , Kloc C.4 , McNeil L.E.2 , Timofeeva T.V.1
Редакторы
-
Издательство
American Chemical Society
Номер выпуска
7
Язык
Английский
Страницы
4095-4102
Статус
Опубликовано
Подразделение
-
Номер
-
Том
18
Год
2018
Организации
  • 1 Department of Chemistry, New Mexico Highlands University, Las Vegas, NM 87701, United States
  • 2 Department of Physics and Astronomy, University of North Carolina - Chapel Hill, Chapel Hill, NC 27599-3255, United States
  • 3 Peoples' Friendship University of Russia (RUDN), Moscow, 117198, Russian Federation
  • 4 School of Materials Science and Engineering, Nanyang Technological University, Singapore, 639798, Singapore
Ключевые слова
Bond length; Charge transfer; Quantum chemistry; Spectroscopic analysis; Temperature; Vibrational spectroscopy; Degree of Charge Transfer; Low temperature phase transitions; Monoclinic polymorphs; Quantum chemical calculations; Reversible phase transition; Spectroscopic studies; Temperature intervals; Tetracyanoquinodimethane; Crystal structure
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/6538/