FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2008382162> ?p ?o ?g. }

• W2008382162 endingPage "5705" @default.
• W2008382162 startingPage "5687" @default.
• W2008382162 abstract "The binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3 have been studied by ab initio molecular orbital theory and natural bond orbital (NBO) analysis. Most of the complexes involving N2, O2, F2, CO, and CO2 are found to have both hydrogen-bonded and non-hydrogen-bonded structures. The NBO analysis provides a consistent picture of the bonding in this entire family of complexes in terms of charge transfer (CT) interactions, showing the close correlation of these interactions with the van der Waals penetration distance and dissociation energy of the complex. Contrary to previous studies based on the Kitaura–Morokuma analysis, we find a clear theoretical distinction between H-bonded and non-H-bonded complexes based on the strength of CT interactions. Charge transfer is generally stronger in H-bonded than in non-H-bonded complexes. It plays an intermediate role in non-H-bonded CO2 complexes which have been studied experimentally. However, the internal rotation barrier (1 kcal mol−1) of the H2O⋅⋅⋅CO2 complex is found to be primarily of electrostatic origin with only a small (π-type) CT contribution. The role of electrostatic interactions, effect of electron correlation, and comparison of theory with experiment are also discussed." @default.
• W2008382162 created "2016-06-24" @default.
• W2008382162 creator A5007769955 @default.
• W2008382162 creator A5028194420 @default.
• W2008382162 creator A5058864798 @default.
• W2008382162 creator A5062528696 @default.
• W2008382162 date "1986-05-15" @default.
• W2008382162 modified "2023-10-03" @default.
• W2008382162 title "Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3" @default.
• W2008382162 cites W1650728208 @default.
• W2008382162 cites W1963556001 @default.
• W2008382162 cites W1964112344 @default.
• W2008382162 cites W1964140084 @default.
• W2008382162 cites W1967883224 @default.
• W2008382162 cites W1969508746 @default.
• W2008382162 cites W1971275758 @default.
• W2008382162 cites W1975771529 @default.
• W2008382162 cites W1978753782 @default.
• W2008382162 cites W1979585216 @default.
• W2008382162 cites W1983145597 @default.
• W2008382162 cites W1983160087 @default.
• W2008382162 cites W1983276321 @default.
• W2008382162 cites W1984599229 @default.
• W2008382162 cites W1984849570 @default.
• W2008382162 cites W1992127563 @default.
• W2008382162 cites W1993124139 @default.
• W2008382162 cites W1993383767 @default.
• W2008382162 cites W1993744645 @default.
• W2008382162 cites W1994538306 @default.
• W2008382162 cites W1996322649 @default.
• W2008382162 cites W1997901467 @default.
• W2008382162 cites W1998355843 @default.
• W2008382162 cites W2003013803 @default.
• W2008382162 cites W2003283966 @default.
• W2008382162 cites W2004155084 @default.
• W2008382162 cites W2005148229 @default.
• W2008382162 cites W2005347185 @default.
• W2008382162 cites W2006787354 @default.
• W2008382162 cites W2010850210 @default.
• W2008382162 cites W2017113361 @default.
• W2008382162 cites W2017634065 @default.
• W2008382162 cites W2020787914 @default.
• W2008382162 cites W2024608426 @default.
• W2008382162 cites W2025973910 @default.
• W2008382162 cites W2032916839 @default.
• W2008382162 cites W2033684964 @default.
• W2008382162 cites W2034153371 @default.
• W2008382162 cites W2034440173 @default.
• W2008382162 cites W2045045577 @default.
• W2008382162 cites W2045422561 @default.
• W2008382162 cites W2046412723 @default.
• W2008382162 cites W2049697374 @default.
• W2008382162 cites W2049996223 @default.
• W2008382162 cites W2051428280 @default.
• W2008382162 cites W2052978313 @default.
• W2008382162 cites W2058363175 @default.
• W2008382162 cites W2064049147 @default.
• W2008382162 cites W2066554590 @default.
• W2008382162 cites W2068285919 @default.
• W2008382162 cites W2078192854 @default.
• W2008382162 cites W2080649239 @default.
• W2008382162 cites W2085966856 @default.
• W2008382162 cites W2087293349 @default.
• W2008382162 cites W2093071967 @default.
• W2008382162 cites W2093249600 @default.
• W2008382162 cites W2105284023 @default.
• W2008382162 cites W2122619564 @default.
• W2008382162 cites W2145065557 @default.
• W2008382162 cites W2164318957 @default.
• W2008382162 cites W2268322644 @default.
• W2008382162 cites W2317425102 @default.
• W2008382162 cites W2887147385 @default.
• W2008382162 cites W2949178725 @default.
• W2008382162 cites W4240924588 @default.
• W2008382162 cites W4252598364 @default.
• W2008382162 cites W63394576 @default.
• W2008382162 doi "https://doi.org/10.1063/1.449928" @default.
• W2008382162 hasPublicationYear "1986" @default.
• W2008382162 type Work @default.
• W2008382162 sameAs 2008382162 @default.
• W2008382162 citedByCount "452" @default.
• W2008382162 countsByYear W20083821622012 @default.
• W2008382162 countsByYear W20083821622013 @default.
• W2008382162 countsByYear W20083821622014 @default.
• W2008382162 countsByYear W20083821622015 @default.
• W2008382162 countsByYear W20083821622016 @default.
• W2008382162 countsByYear W20083821622017 @default.
• W2008382162 countsByYear W20083821622018 @default.
• W2008382162 countsByYear W20083821622019 @default.
• W2008382162 countsByYear W20083821622020 @default.
• W2008382162 countsByYear W20083821622021 @default.
• W2008382162 countsByYear W20083821622022 @default.
• W2008382162 countsByYear W20083821622023 @default.
• W2008382162 crossrefType "journal-article" @default.
• W2008382162 hasAuthorship W2008382162A5007769955 @default.
• W2008382162 hasAuthorship W2008382162A5028194420 @default.
• W2008382162 hasAuthorship W2008382162A5058864798 @default.
• W2008382162 hasAuthorship W2008382162A5062528696 @default.

• next