Theoretical Investigation of the Hydrogen-bonded Halide-acetylene Anion Complexes
2
조회
0
다운로드
0
인용
0
참고문헌
키워드
초록
The halide-acetylene anions, X−–HCCH (X = F, Cl, and Br) have been studied by using several different ab initio and DFT methods to determine structures, hydrogen-bond energies, vibrational frequencies of the anion complexes. Although the halide-acetylene complexes all have linear equilibrium structures, it is found that the fluoride complex is characterized with distinctively different structure and interactions compared to those of the chloride and bromide complexes. The performance of various density functionals on describing ionic hydrogen-bonded complexes is assessed by examining statistical deviations with respect to high level ab initio CCSD(T) results as reference. The density functionals employed in the present work show considerably varying degrees of performance depending on the properties computed. The performances of each density functional on geometrical parameters related with the hydrogen bond, hydrogen-bond energies, and scaled harmonic frequencies of the anion complexes are examined and discussed based on the statistical deviations.
Abstract
The halide-acetylene anions, X−–HCCH (X = F, Cl, and Br) have been studied by using several different ab initio and DFT methods to determine structures, hydrogen-bond energies, vibrational frequencies of the anion complexes. Although the halide-acetylene complexes all have linear equilibrium structures, it is found that the fluoride complex is characterized with distinctively different structure and interactions compared to those of the chloride and bromide complexes. The performance of various density functionals on describing ionic hydrogen-bonded complexes is assessed by examining statistical deviations with respect to high level ab initio CCSD(T) results as reference. The density functionals employed in the present work show considerably varying degrees of performance depending on the properties computed. The performances of each density functional on geometrical parameters related with the hydrogen bond, hydrogen-bond energies, and scaled harmonic frequencies of the anion complexes are examined and discussed based on the statistical deviations.
참고문헌 (62)
- Jeffrey, G. A., "An Introduction to Hydrogen Bonding" (1997), Oxford University Press
- Jeffrey, G. A., "Hydrogen Bonding in Biological Structures" (1991), Springer
- Desiraju, G. R., "The Weak Hydrogen Bond in Structural Chemistry and Biology" (1999), Oxford University Press
- Meot-Ner, M., , Chem. Rev, 105, pp.213~ (2005)
- Meot-Ner, M., , Chem. Rev, 112, pp.PR22~ (2012)
- Scheiner, S., "Theoretical Perspective" (1997), Oxford University Press
- Hadzi, D. Ed, "Theoretical Treatments of Hydrogen Bonding" (1997), Wiley
- Mardirossian, N., , Mol. Phys, 115, pp.2315~ (2017)
- Reviews in Computational Chemistry, "DiLabio, G. A.", Wiley-Interscei, 1~ (2016)
- Boese, A. D., , Chem. Phys. Chem, 16, pp.978~ (2015)
- DiLabio, G. A., , Phys. Chem. Chem. Phys, 15, pp.12821~ (2013)
- Burns, L. A., , J. Chem. Phys, 134, pp.084107~ (2011)
- Robertson, W. H., , Rev. Phys. Chem, 54, pp.173~ (2003)
- Roscioli, J. R., , J. Phys. Chem. A, 110, pp.4943~ (2006)
- Weis, P, , J. Am. Chem. Soc, 121, pp.3531~ (1999)
- Hiraoka, K., , J. Phys. Chem, 92, pp.3943~ (1988)
- Choi, J. H., , J. Phys. Chem. A, 102, pp.503~ (1998)
- Ayotte, P., , J. Am. Chem. Soc, 120, pp.12361~ (1998)
- Ayotte, P., , J. Phys. Chem, 102, pp.3067~ (1998)
- Chaban, G. M., , J. Phys. Chem. A, 107, pp.4952~ (2003)
- Masamura, M., , J. Phys. Chem. A, 106, pp.8925~ (2002)
- Masamura, M., , J. Chem. Phys, 118, pp.6336~ (2003)
- Xantheas, S. S., , J. Phys. Chem, 100, pp.3989~ (1996)
- Xantheas, S. S., , J. Phys. Chem, 100, pp.9703~ (1996)
- Cheong, B. S., "submitted for publication", ~
- Weiser, P. S., , J. Chem. Phys, 110, pp.9443~ (1999)
- Wild, D. A., , Chem. Phys. Lett, 369, pp.684~ (2003)
- Wild, D. A., , J. Chem. Phys, 113, pp.1075~ (2000)
- Wild, D. A., , Chem. Phys. Lett, 323, pp.49~ (2000)
- Weiser, P. S., , Chem. Phys. Lett, 299, pp.303~ (1999)
- Beckham, D. A. R., , Chem. Phys. Lett, 619, pp.241~ (2015)
- Botschwina, P., , Faraday Discuss, 118, pp.433~ (2001)
- Botschwina, P., , J. Chem. Phys, 117, pp.4800~ (2002)
- Botschwina, P, , Phys. Chem. Chem. Phys, 3, pp.1965~ (2001)
- Denis, P. A., , Struct. Chem, 25, pp.903~ (2014)
- Becke, A. D., , J. Chem. Phys, 107, pp.8554~ (1997)
- Stephens, P. J., , J. Phys. Chem, 98, pp.11623~ (1994)
- Adamo, C., , J. Chem. Phys, 110, pp.6158~ (1999)
- Zhao, Y., , Theor. Chem. Acc, 120, pp.215~ (2008)
- Yanai, T., , Chem. Phys. Lett, 393, pp.51~ (2004)
- Henderson, T. M., , J. Chem. Phys, 131, pp.044108~ (2009)
- Vydrov, O. A., , J. Chem. Phys, 125, pp.074106~ (2006)
- Vydrov, O. A., , J. Chem. Phys, 125, pp.234109~ (2006)
- Chai, J.-D., , Chem. Phys, 128, pp.084106~ (2008)
- Chai, J.-D., , Phys. Chem. Chem. Phys, 10, pp.6615~ (2008)
- Iikura, H., , J. Chem. Phys, 115, pp.3540~ (2001)
- Grimme, S., , J. Comp. Chem, 27, pp.1787~ (2006)
- Grimme, S., , J. Chem. Phys, 132, pp.154104~ (2010)
- Boys, S. F., , Mol. Phys, 19, pp.553~ (1970)
- Pudzianowski, A. T., , J. Chem. Phys, 102, pp.8029~ (1995)
- Martin, J. M. L., , J. Chem. Phys, 111, pp.1843~ (1999)
- Barnes, E. C., , J. Chem. Theory Comput, 5, pp.2687~ (2009)
- Curtiss, L. A., , Chem. Phys, 126, pp.084108~ (2007)
- Frisch, M. J., "Gaussian 16, Revision C.01" (2019), Gaussian, Inc
- Zhao, Y., , J. Chem. Theory Comput, 1, pp.415~ (2005)
- Walker, M., , J. Phys. Chem. A, 117, pp.12590~ (2013)
- Rao, L., , J. Chem. Theory Comput, 5, pp.86~ (2009)
- Tuma, C., , Phys. Chem. Chem. Phys, 1, pp.3939~ (1999)
- Shimanouchi, T., "Tables of Molecular Vibrational Frequencies Consolidated Volume I" (1972), National Bureau of Standards
- Barone, V., , J. Phys. Chem A, 108, pp.4146~ (2004)
- Barone, V., , Chem. Phys. Lett, 383, pp.58~ (2004)
- Puzzarini, C., , J. Chem. Theory Comput, 6, pp.828~ (2010)