Supramolecular architecture of crystals of fused hydrocarbons based on topology of intermolecular interactions

Шишкин, Олег В.; Dyakonenko, Viktoriya V.; Maleev, A. V.

doi:10.1039/c2ce06336k

Cited by 85 publications

(99 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Для оценки энергии межмолекулярного взаимодействий в кристаллах, как правило, используются квантово-химические расчеты [8][9][10]. Однако, как сами квантово-химические расчеты, так и интерпретация их результатов являются весьма сложной задачей и обычно становятся предметом для ак-тивных дискуссий.…”

Section: рис 1 потенциальные кривые атом-атомных потенциалов взаимоunclassified

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Геворгян¹,

Малеев²,

Потехин³

2018

МИЕН

View full text Add to dashboard Cite

АннотацияПредложен новый подход к исследованию и описанию молекулярных упако-вок в кристаллах, основанный на анализе межмолекулярных парных атом-атомных потенциалов. С использованием этого подхода выявлены различные типы эффек-тивных контактов молекула-молекула, встречающиеся в молекулярных кристал-лах органических соединений. SummaryA new approach to the study and description of molecular packings in crystals based on an analysis of intermolecular pair atomic-atom potentials is proposed. Using this approach, various types of effective molecular-molecule contacts, found in molecular crystals of organic compounds, have been identified. ВведениеВ настоящее время с помощью рентгендифракционного метода иссле-дования монокристаллов изучено огромное количество кристаллических структур. Результаты этих исследований (около миллиона кристаллических структур) представлены в Кембриджском банке структурных данных [1]. Однако, проблема объяснения взаимного расположения молекул в кристал-ле друг относительно друга (особенности молекулярной упаковки) все еще остается не полностью решенной. Например, активно дискутируются сле-дующие три вопроса. Во-первых, почему молекулы в конкретной кристал-лической структуре располагаются друг относительно друга именно так, а не иначе? Во-вторых, возможны ли полиморфные модификации конкретной кристаллической структуры (иное взаимное расположение молекул друг от-носительно друга)? В-третьих, для каких кристаллических структур вероят-ность существования полиморфных модификаций достаточно высока?Основы развиваемых в настоящее время подходов к поиску ответов на такие вопросы были заложены А.И. Китайгородским [2], который обобщил принцип плотной упаковки на молекулярные кристаллы. Одна из формули-ровок этого принципа звучит так: "взаимное расположение молекул в кри-сталле всегда таково, что «выступ» одной молекулы приходится на «впа-дину» соседней» [2]. Следствием этого принципа с геометрической точки зрения можно считать стремление молекулярной упаковки в молекулярных кристаллах к максимально возможному коэффициенту упаковки (миниму-му пустот), а с энергетической точки зрения стремление кристаллической структуры к минимуму энергии межмолекулярного взаимодействия.

show abstract

Section: рис 1 потенциальные кривые атом-атомных потенциалов взаимоunclassified

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Геворгян¹,

Малеев²,

Потехин³

2018

МИЕН

View full text Add to dashboard Cite

show abstract

“…In particular, this method was successfully applied for the analysis of crystals of unsubstituted fused hydrocarbons 20 where other approaches for analysis of the crystal structure have failed. Results of calculations for crystals under consideration demonstrate that all the crystal structures may be divided into three groups depending on location of the most strongly bonded dimers of molecules.…”

Section: Crystal Structurementioning

confidence: 99%

“…30 The analysis of the topology of intermolecular interactions in the crystal is based on vector properties of intermolecular interactions as it was described earlier. 20,21 According to this approach intermolecular interaction between two molecules in the crystal may be described by vector originated in geometrical center of one molecule and directed toward geometrical center of second molecule. Length of this vector is calculated using the following equation:…”

Section: Crystallographic Detailsmentioning

confidence: 99%

“…Therefore, it is necessary to use another method for the analysis of supramolecular architecture of the crystals. Recently, 20,37 it was suggested to use an approach based on energies and directionality of pairwise intermolecular interactions in the crystal.…”

Section: Crystal Structurementioning

confidence: 99%

“…The analysis of supramolecular architecture of the crystals under consideration was performed using an energetic approach suggested earlier. 20,21 First coordination sphere of each molecule located in the asymmetric part of unit cell was determined as it was suggested before using "Molecular Shell calculation" option of Mercury program (version 3.1). 22 Energies of intermolecular interactions were calculated using Density Functional Theory with B3LYP functional [23][24][25][26][27] augmented by the D3 empirical correction for dispersion interactions 28 with def2-TZVP basis set.…”

Section: Crystallographic Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Functionalized organic frameworks explored as second order NLO agents

Singh

Rathi

Medviediev³

et al. 2016

J Chem Sci

View full text Add to dashboard Cite

Abstract.A new class of chiral phthalimides functionalized with aryl piperazines was designed anticipating their strong candidature for crystal engineering and technological applications. Five new phthalimides were synthesized, characterized and subjected to single crystal X-ray diffraction study that directed their noncentrosymmetric structures. Four phthalimides crystallized in P 2 1 space group with monoclinic crystal system, however, one was found to possess P 2 1 2 1 2 1 space group with orthorhombic system. The supramolecular architectures of phthalimide crystals were analysed by an approach based on consideration of energy of intermolecular interaction. The molecular hyperpolarizability (β) calculation for all the listed phthalimides indicated their promising candidature for NLO materials. Further, the crystalline form of all phthalimides was evaluated for their second harmonic generation (SHG) response. A significant response of 16.4 mV was measured for phthalimide possessing t-butyl substituent at the para position of 4-benzylpiperazine. This high SHG response may be attributed to the molecular chirality and helical supramolecular frameworks stabilized by C-H· · · O hydrogen bonds in the solid state. The current study attests chiral phthalimides possessing arylpiperazines as effective nominees to the area of crystal engineering and nonlinear optics.

show abstract

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M^Proof SARS‐COV‐2 by molecular docking study

Tarahhomi

Pishgo

Lee

2022

Applied Organom Chemis

View full text Add to dashboard Cite

Amino-functionalized P(V) derivatives providing both N-and O-donor modes have attracted interest owing to their potential to form interesting coordination assemblies with applications such as biological drugs. Novel coordination modes of two-and four-dentate tris (pyridin-2-yl)phosphoric triamide OP [NH-2 Py] 3 as ([Co (II) .DMF, 2) have been synthesized and structurally studied. The metal center environment is distorted octahedral for 1 and distorted square pyramidal for 2. The crystal structure of a new complex of Cu (II) with a Cu[N] 4 [Cl] 2 environment ([Cu (II) Cl 2 (Pyrazole) 4 ], 3) is also investigated. An evaluation of the inhibitory effect against the coronavirus (Main Protease [M Pro ] of SARS-CoV-2) was carried out by a molecular docking study and illustrates that these compounds have a good interaction tendency with CoV-2, where 1 has the best binding affinity with the biological target comparable with other SARS-CoV-2 drugs. Moreover, theoretical QTAIM and natural bond orbital (NBO) calculations are used to evaluate the metal-oxygen/-nitrogen bonds suggesting that they are mainly electrostatic in nature with a slight covalent contribution. A molecular packing analysis using Hirshfeld surface (HS) analysis shows that N-H … O (in 1 and 2) and N-H … Cl (in 3) hydrogen bonds are the dominant interactions that contribute to the crystal packing cohesion. The semi-empirical PIXEL method indicates that the electrostatic and repulsion energy components in the structures of 1 and 2 and the dispersion and electrostatic components in that of 3 are the major contributors to the total lattice energy.

show abstract

Supramolecular architecture of crystals of fused hydrocarbons based on topology of intermolecular interactions

Cited by 85 publications

References 33 publications

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Functionalized organic frameworks explored as second order NLO agents

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M^Proof SARS‐COV‐2 by molecular docking study

Contact Info

Product

Resources

About

Supramolecular architecture of crystals of fused hydrocarbons based on topology of intermolecular interactions

Cited by 85 publications

References 33 publications

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Использование Модели Атом-Атомных Потенциалов При Исследовании Особенностей Взаимодействия Молекул В Кристаллах

Functionalized organic frameworks explored as second order NLO agents

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of MProof SARS‐COV‐2 by molecular docking study

Contact Info

Product

Resources

About

Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M^Proof SARS‐COV‐2 by molecular docking study