Vibrational smearing of the electron density as function of the strength and directionality of interatomic interactions: nonvalent interactions of a nitro group within an island-type crystal [Fe(NO)2(SC6H4NO2)]2
- Авторлар: Ananyev I.1, Medvedev M.1,2, Aldoshin S.3, Eremenko I.1, Lyssenko K.2
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Мекемелер:
- A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
- Higher Chemical College of the Russian Academy of Sciences
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Шығарылым: Том 65, № 6 (2016)
- Беттер: 1473-1487
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/238381
- DOI: https://doi.org/10.1007/s11172-016-1474-0
- ID: 238381
Дәйексөз келтіру
Аннотация
We consider the static and dynamic characteristics of interatomic bonding in the region of nonvalent interactions of a nitro group in the crystal of complex [Fe(NO)2(SC6H4NO2)]2. Based on results obtained by modeling vibrations within the framework of the density functional theory and those of multitemperature X-ray diffraction studies, a purely vibrational nature of the abnormally large atomic displacement ellipsoid of one of the O atoms of the nitro group was revealed and a model for the influence of peculiar features of intermolecular bonding on the observed dynamics was suggested. Using topological analysis of the experimental electron density function, we studied the nature of nonvalent intermolecular interactions of the nitro group and evaluated their strength and directionality in the equilibrium state. The dependence of the “pseudodegeneracy” region of atom—atom interaction on the nature of the interaction revealed and a method for determining the vibrational smearing of interactions was suggested, which allows one to analyze the stability of the connectivity graph of the crystal.
Авторлар туралы
I. Ananyev
A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: i.ananyev@gmail.com
Ресей, 28 ul. Vavilova, Moscow, 119991
M. Medvedev
A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences; Higher Chemical College of the Russian Academy of Sciences
Email: i.ananyev@gmail.com
Ресей, 28 ul. Vavilova, Moscow, 119991; 9 Miusskaya pl., 125047, Moscow
S. Aldoshin
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: i.ananyev@gmail.com
Ресей, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
I. Eremenko
A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences
Email: i.ananyev@gmail.com
Ресей, 28 ul. Vavilova, Moscow, 119991
K. Lyssenko
Higher Chemical College of the Russian Academy of Sciences
Email: i.ananyev@gmail.com
Ресей, 9 Miusskaya pl., 125047, Moscow