Title : ( Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies )
Authors: Maliheh Khorramaki , Mehrdad Pourayoubi , Vahidreza Darugar , Mohamad Vakili , Marek Necas , Mahmood Akbari ,
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Abstract
Supramolecular assembly driven by weak C–H...S=P/O and CH...HC contacts was studied in a new bis(thiophosphoramide) structure, {(C2H5O)2P(S)}2N2C4H8 , using X-ray crystallography and DFT computational methods. Combined QTAIM/noncovalent interaction (NCI) and natural bond orbital (NBO) analyses were used to gain deeper insights into the nature, energy and strengths of these contacts. The C–H...O hydrogen bond was found to be the strongest interaction, followed by two H...H and then H...S contacts. Crystal lattice energy calculations were performed, and the components contributing to the intermolecular interactions were investigated and discussed (electrostatic, polarization, dispersion and repulsion). The dispersion forces were found to be the most prominent in the network energy. The relative contributions of the intermolecular contacts were visualized by Hirshfeld surfaces and two- dimensional fingerprint diagrams. Some topics related to geometry and conformation were also studied.
Keywords
, Supramolecular assembly, bis(thiophosphoramide), X-ray crystallography
@article{paperid:1104094,
author = {Khorramaki, Maliheh and Pourayoubi, Mehrdad and Darugar, Vahidreza and Vakili, Mohamad and مارک and محمود اکبری},
title = {Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies},
journal = {RSC Advances},
year = {2025},
volume = {15},
number = {28},
month = {January},
issn = {2046-2069},
pages = {22671--22681},
numpages = {10},
keywords = {Supramolecular assembly; bis(thiophosphoramide); X-ray crystallography},
}
%0 Journal Article
%T Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies
%A Khorramaki, Maliheh
%A Pourayoubi, Mehrdad
%A Darugar, Vahidreza
%A Vakili, Mohamad
%A مارک
%A محمود اکبری
%J RSC Advances
%@ 2046-2069
%D 2025
