TY - JOUR
T1 - Morphological Diversity in Nanoporous Covalent Organic Materials Derived from Viologen and Pyrene
AU - Das, Gobinda
AU - Skorjanc, Tina
AU - Sharma, Sudhir Kumar
AU - Prakasam, Thirumurugan
AU - Platas-Iglesias, Carlos
AU - Han, Dong Suk
AU - Raya, Jesus
AU - Olsen, John Carl
AU - Jagannathan, Ramesh
AU - Trabolsi, Ali
N1 - Funding Information:
The research described here was sponsored by New York University Abu Dhabi (NYUAD), UAE. GD, TS, SKS, TP, RJ and AT thank NYUAD for its generous support of the research program at NYUAD. The research was carried out by Core Technology Platform resources at NYUAD. The authors thank Dr. C.V. Yelamaggad from the Centre for Nano and Soft Matter Sciences Bangalore for providing elemental analysis.
Publisher Copyright:
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2018/1
Y1 - 2018/1
N2 - A molecular multipole expansion treatment (up to hexadecapole) is examined for its accuracy in describing hydrogen-bond electrostatic interactions, with particular reference to explaining the differences between blue-shifted C-H...O and red-shifted O-H...O bonds. In interactions of H2O and CH4 with point charges at hydrogen-bonding distances, we find that the molecular multipole treatment not only fails to reproduce ab initio energies but also forces on OH or CH bonds, and therefore cannot properly account for the electrostatic component of the interaction. A treatment based on a molecule's permanent charge density and its derivatives and the charge density and its derivatives induced by an external multipole distribution is in full accord with ab initio results, as shown by application to models of the H2O-H2O and CH4-FH systems. Such a charge density approach provides a fundamental basis for understanding the importance of interaction forces in initiating structural change and thereby altering molecular properties.
AB - A molecular multipole expansion treatment (up to hexadecapole) is examined for its accuracy in describing hydrogen-bond electrostatic interactions, with particular reference to explaining the differences between blue-shifted C-H...O and red-shifted O-H...O bonds. In interactions of H2O and CH4 with point charges at hydrogen-bonding distances, we find that the molecular multipole treatment not only fails to reproduce ab initio energies but also forces on OH or CH bonds, and therefore cannot properly account for the electrostatic component of the interaction. A treatment based on a molecule's permanent charge density and its derivatives and the charge density and its derivatives induced by an external multipole distribution is in full accord with ab initio results, as shown by application to models of the H2O-H2O and CH4-FH systems. Such a charge density approach provides a fundamental basis for understanding the importance of interaction forces in initiating structural change and thereby altering molecular properties.
KW - covalent organic polymers
KW - hollow tube
KW - iodine capture
KW - polymers
KW - porous materials
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UR - http://www.mendeley.com/research/morphological-diversity-nanoporous-covalent-organic-materials-derived-viologen-pyrene
U2 - 10.1002/cnma.201700242
DO - 10.1002/cnma.201700242
M3 - Article
AN - SCOPUS:85041851519
VL - 4
SP - 61
EP - 65
JO - ChemNanoMat
JF - ChemNanoMat
SN - 2199-692X
IS - 1
ER -