Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4-I-···O=C halogen bonding

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Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I₄-I^-···O=C halogen bonding. / Kryukova, Mariya A.; Sapegin, Alexander V.; Novikov, Alexander S.; Krasavin, Mikhail ; Ivanov, Daniil M.

в: Zeitschrift fur Kristallographie - Crystalline Materials, Том 234, № 2, 02.2019, стр. 101-108.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{418e245d745c4528abe9b1ca63a2c3ef,

title = "Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4-I-···O=C halogen bonding",

abstract = "In the course of screening for novel crystalline forms of antiviral drug nevirapine, co-crystallization of the latter with molecular iodine was attempted. This resulted in the formation of a hydrate salt form composed of the protonated nevirapinium cation and pentaiodide anion. In the X-ray structure of NVPH+I5 -·H2O, halogen and hydrogen bonding interactions were identified and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the B3LYP/DZP-DKH and M06/DZP-DKH levels of theory. Estimated energies of these contacts are 1.3-9.4 kcal/mol.",

keywords = "DFT, halogen bonding, nevirapine, non-covalent interactions, QTAIM",

author = "Kryukova, {Mariya A.} and Sapegin, {Alexander V.} and Novikov, {Alexander S.} and Mikhail Krasavin and Ivanov, {Daniil M.}",

year = "2019",

month = feb,

doi = "10.1515/zkri-2018-2081",

language = "English",

volume = "234",

pages = "101--108",

journal = "Zeitschrift fur Kristallographie - Crystalline Materials",

issn = "2194-4946",

publisher = "De Gruyter",

number = "2",

}

RIS

TY - JOUR

T1 - Non-covalent interactions observed in nevirapinium pentaiodide hydrate which include the rare I4-I-···O=C halogen bonding

AU - Kryukova, Mariya A.

AU - Sapegin, Alexander V.

AU - Novikov, Alexander S.

AU - Krasavin, Mikhail

AU - Ivanov, Daniil M.

PY - 2019/2

Y1 - 2019/2

N2 - In the course of screening for novel crystalline forms of antiviral drug nevirapine, co-crystallization of the latter with molecular iodine was attempted. This resulted in the formation of a hydrate salt form composed of the protonated nevirapinium cation and pentaiodide anion. In the X-ray structure of NVPH+I5 -·H2O, halogen and hydrogen bonding interactions were identified and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the B3LYP/DZP-DKH and M06/DZP-DKH levels of theory. Estimated energies of these contacts are 1.3-9.4 kcal/mol.

AB - In the course of screening for novel crystalline forms of antiviral drug nevirapine, co-crystallization of the latter with molecular iodine was attempted. This resulted in the formation of a hydrate salt form composed of the protonated nevirapinium cation and pentaiodide anion. In the X-ray structure of NVPH+I5 -·H2O, halogen and hydrogen bonding interactions were identified and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the B3LYP/DZP-DKH and M06/DZP-DKH levels of theory. Estimated energies of these contacts are 1.3-9.4 kcal/mol.

KW - DFT

KW - halogen bonding

KW - nevirapine

KW - non-covalent interactions

KW - QTAIM

UR - http://www.scopus.com/inward/record.url?scp=85054394349&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/noncovalent-interactions-observed-nevirapinium-pentaiodide-hydrate-include-rare-i4ioc-halogen-bondin

U2 - 10.1515/zkri-2018-2081

DO - 10.1515/zkri-2018-2081

M3 - Article

AN - SCOPUS:85054394349

VL - 234

SP - 101

EP - 108

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 2

ER -

ID: 34964168