Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition

Viola Previtali; Goar Sánchez-Sanz; Cristina Trujillo

doi:10.1002/cphc.201900899

Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition

Viola Previtali, Goar Sánchez-Sanz, Cristina Trujillo^*

^*Corresponding author for this work

Technical University of Denmark

Research output: Contribution to journal › Article › peer-review

Abstract

In this manuscript the different noncovalent interactions established between (HYCN)₂ dimers (Y=S, Se and Te) have been studied at the MP2 and CCSD(T) level of theory. Several homodimers have been taken into account, highlighting the capacity of these compounds to act both as electron donor and acceptor. The main properties studied were geometries, binding energy (E_b), and molecular electrostatic potential (MEP). Given the wide application of chalcogen bonds, and more specifically of cyano-chalcogen moieties in molecular recognition, natural bond orbital (NBO), “atoms-in-molecules” (AIM), and electron density shift (EDS) analysis were also used to analyse the different noncovalent interactions upon complexation. The presence of hydrogen, chalcogen and dipole-dipole interactions was confirmed and their implications on molecular recognition were analysed.

Original language	English
Pages (from-to)	3186-3194
Number of pages	9
Journal	ChemPhysChem
Volume	20
Issue number	23
Early online date	13 Oct 2019
DOIs	https://doi.org/10.1002/cphc.201900899
Publication status	Published - 3 Dec 2019

Keywords

chalcogen bonds
computational chemistry
cyanides
molecular recognition
non-covalent interactions

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10.1002/cphc.201900899

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title = "Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition",

abstract = "In this manuscript the different noncovalent interactions established between (HYCN)2 dimers (Y=S, Se and Te) have been studied at the MP2 and CCSD(T) level of theory. Several homodimers have been taken into account, highlighting the capacity of these compounds to act both as electron donor and acceptor. The main properties studied were geometries, binding energy (Eb), and molecular electrostatic potential (MEP). Given the wide application of chalcogen bonds, and more specifically of cyano-chalcogen moieties in molecular recognition, natural bond orbital (NBO), “atoms-in-molecules” (AIM), and electron density shift (EDS) analysis were also used to analyse the different noncovalent interactions upon complexation. The presence of hydrogen, chalcogen and dipole-dipole interactions was confirmed and their implications on molecular recognition were analysed.",

keywords = "chalcogen bonds, computational chemistry, cyanides, molecular recognition, non-covalent interactions",

author = "Viola Previtali and Goar S{\'a}nchez-Sanz and Cristina Trujillo",

note = "Funding Information: We thank the Irish Centre for High-End Computing (ICHEC), for the provision of computational facilities and support. Thanks are given to Prof. I. Alkorta for providing MOLPRO calculations. Publisher Copyright: {\textcopyright} 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2019",

month = dec,

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doi = "10.1002/cphc.201900899",

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AU - Previtali, Viola

AU - Sánchez-Sanz, Goar

AU - Trujillo, Cristina

N1 - Funding Information: We thank the Irish Centre for High-End Computing (ICHEC), for the provision of computational facilities and support. Thanks are given to Prof. I. Alkorta for providing MOLPRO calculations. Publisher Copyright: © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

PY - 2019/12/3

Y1 - 2019/12/3

N2 - In this manuscript the different noncovalent interactions established between (HYCN)2 dimers (Y=S, Se and Te) have been studied at the MP2 and CCSD(T) level of theory. Several homodimers have been taken into account, highlighting the capacity of these compounds to act both as electron donor and acceptor. The main properties studied were geometries, binding energy (Eb), and molecular electrostatic potential (MEP). Given the wide application of chalcogen bonds, and more specifically of cyano-chalcogen moieties in molecular recognition, natural bond orbital (NBO), “atoms-in-molecules” (AIM), and electron density shift (EDS) analysis were also used to analyse the different noncovalent interactions upon complexation. The presence of hydrogen, chalcogen and dipole-dipole interactions was confirmed and their implications on molecular recognition were analysed.

AB - In this manuscript the different noncovalent interactions established between (HYCN)2 dimers (Y=S, Se and Te) have been studied at the MP2 and CCSD(T) level of theory. Several homodimers have been taken into account, highlighting the capacity of these compounds to act both as electron donor and acceptor. The main properties studied were geometries, binding energy (Eb), and molecular electrostatic potential (MEP). Given the wide application of chalcogen bonds, and more specifically of cyano-chalcogen moieties in molecular recognition, natural bond orbital (NBO), “atoms-in-molecules” (AIM), and electron density shift (EDS) analysis were also used to analyse the different noncovalent interactions upon complexation. The presence of hydrogen, chalcogen and dipole-dipole interactions was confirmed and their implications on molecular recognition were analysed.

KW - chalcogen bonds

KW - computational chemistry

KW - cyanides

KW - molecular recognition

KW - non-covalent interactions

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DO - 10.1002/cphc.201900899

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AN - SCOPUS:85075217306

SN - 1439-4235

VL - 20

SP - 3186

EP - 3194

JO - ChemPhysChem

JF - ChemPhysChem

IS - 23

ER -

Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition

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Keywords

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