The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H 3SiH···XOH (X = F, Cl, and Br)

Journal of Molecular Modeling
Boaz G OliveiraMaryam Salehnassaj

Abstract

The dihydrogen bond complexes (H3SiH∙∙∙HOX) and halogen bond complexes (H3SiH∙∙∙XOH) formed between SiH4 and hypohalous acids HOX (X = F, Cl, and Br) have been studied at the MP2/6-311++G(2d,2p) computational level. The analyses of structure and infrared vibration frequencies have revealed tendencies in the red shifts and blue shifts of the stretch frequencies of the Si-H, H-O, and O-X bonds. Besides the computation of the interaction energies, punctual atomic charges and charge transference amounts were determined at light of the Natural Bond Orbital (NBO) approach, by which the quantifications of the s- and p-characters of hydrogen, oxygen, and silicon also were useful to unveil the frequency shifts aforementioned. With the purpose to elucidate the donor/acceptor interface along the charge transfer mechanism between the dihydrogen bonds and halogen bonds, the application of the hierarchical cluster analysis (HCA) and principal component analysis (PCA) chemometric techniques were useful in this regard. Moreover, the interaction strengths of the H3SiH∙∙∙HOX and H3SiH∙∙∙XOH complexes was computed through a model that embodies the frequency shifts and topological parameters derived from quantum theory of atoms in molecules (QTAIM).

References

Aug 9, 2002·Journal of the American Chemical Society·Xiaosong LiH Bernhard Schlegel
Nov 24, 2004·Proceedings of the National Academy of Sciences of the United States of America·Pascal AuffingerP Shing Ho
May 18, 2005·Accounts of Chemical Research·Pierangelo MetrangoloGiuseppe Resnati
Oct 3, 2006·Journal of Molecular Modeling·Peter PolitzerJane S Murray
Mar 17, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·B G OliveiraM N Ramos
Mar 24, 2007·Proceedings of the National Academy of Sciences of the United States of America·Andrea Regier VothP Shing Ho
Mar 4, 2008·The Journal of Physical Chemistry. a·Ibon AlkortaSławomir J Grabowski
Apr 29, 2008·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Dec 17, 2008·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Apr 28, 2010·Supportive Care in Cancer : Official Journal of the Multinational Association of Supportive Care in Cancer·Shu-Ching ChenJoseph Tung-Chien Chang
May 13, 2010·Physical Chemistry Chemical Physics : PCCP·Qingzhong LiJiazhong Sun
Oct 30, 2010·Angewandte Chemie·Gautam R Desiraju
Dec 3, 2010·Physical Chemistry Chemical Physics : PCCP·Qing-Zhong LiJia-Zhong Sun
Feb 17, 2011·Chemical Reviews·Sławomir Janusz Grabowski
Aug 13, 2011·The Journal of Physical Chemistry. a·Sławomir J Grabowski
Oct 6, 2011·The Journal of Physical Chemistry. a·Sławomir J Grabowski
Oct 22, 2011·Journal of Molecular Modeling·Matthias HennemannTimothy Clark
Jun 20, 2012·Physical Chemistry Chemical Physics : PCCP·Goar Sánchez-SanzJosé Elguero
Oct 16, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Deepika ChaturvediM C Gamberini
Oct 27, 2012·Journal of the American Chemical Society·Miguel SagguSteven G Boxer
Oct 30, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xiaofeng LiuWenzuo Li
Jan 9, 2013·Journal of Molecular Modeling·Kevin E RileyPavel Hobza
Apr 12, 2013·Physical Chemistry Chemical Physics : PCCP·Sławomir J Grabowski
May 18, 2013·The Journal of Physical Chemistry. a·Ashley M WrightNathan I Hammer
Feb 1, 2014·Physical Chemistry Chemical Physics : PCCP·Luis Miguel Azofra, Steve Scheiner
Feb 4, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Boaz G Oliveira
Mar 7, 2014·Physical Chemistry Chemical Physics : PCCP·Yan-Zhen ZhengZhi-Wu Yu
Apr 25, 2014·Physical Chemistry Chemical Physics : PCCP·Sean A C McDowell, Jerelle A Joseph
Apr 30, 2014·The Journal of Physical Chemistry. a·Igor V AlabuginMariappan Manoharan
Oct 30, 2014·International Journal of Molecular Sciences·Peter I Nagy
Mar 15, 2012·The Journal of Physical Chemistry Letters·Himansu S BiswalMichel Mons
Apr 9, 2013·Journal of Chemical Theory and Computation·Sebastian Kozuch, Jan M L Martin
Feb 1, 2008·Journal of Chemical Theory and Computation·Kevin E Riley, Pavel Hobza

❮ Previous
Next ❯

Related Concepts

Related Feeds

Adenoma, Liver Cell

Liver Cell Adenoma or hepatic adenoma is a rare benign tumor. It is associated with birth control use or pregnancy. Discover the latest research on Liver Cell Adenoma here.