Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023089949> ?p ?o ?g. }
- W2023089949 endingPage "10295" @default.
- W2023089949 startingPage "10288" @default.
- W2023089949 abstract "The behaviors of double proton transfer (DPT) between two model peptide compounds, that is, glycinamide and formamide, have been investigated employing the B3LYP/6-311++G** level of theory. Thermodynamic and especially kinetic parameters, such as tautomeric energy, equilibrium constant, and barrier heights, have been discussed. The relevant quantities involved in the DPT process, such as geometrical changes, interaction energies, and the intrinsic reaction coordinate (IRC) calculations, have also been studied. Contrary to those tautomeric processes directly assisted with one, two, and three water molecules, the participation of a formamide molecule disfavors the tautomeric process for both glycinamide and formamide thermodynamically compared with their direct tautomeric cases. The DPT process proceeds with a concerted mechanism rather than a stepwise one since no ion-pair complexes have been located during the PT process. The barrier heights are 20.45 and 0.70 kcal/mol for the forward and reverse directions, respectively. However, both of them have been reduced by 3.47 and 3.07 kcal/mol to 16.98 and −2.37 kcal/mol with further inclusion of zero-point vibrational energy (ZPVE) corrections, which has been further reproduced by the full optimizations at the MP2(FULL)/6-311++G** level of theory. Additionally, the solvent effects on the thermodynamic and kinetic processes have been predicted qualitatively employing the IPCM model within the framework of the self-consistent reaction field (SCRF) theory. More importantly, the reliability of the B3LYP/6-311++G** level of theory in exploring the DPT phenomena in the glycinamide complexes has been confirmed for future study." @default.
- W2023089949 created "2016-06-24" @default.
- W2023089949 creator A5039508486 @default.
- W2023089949 creator A5073070877 @default.
- W2023089949 date "2004-10-20" @default.
- W2023089949 modified "2023-10-16" @default.
- W2023089949 title "Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide Using Density Functional Theory" @default.
- W2023089949 cites W1963688013 @default.
- W2023089949 cites W1963968192 @default.
- W2023089949 cites W1964032611 @default.
- W2023089949 cites W1966325142 @default.
- W2023089949 cites W1966964730 @default.
- W2023089949 cites W1967482965 @default.
- W2023089949 cites W1970789261 @default.
- W2023089949 cites W1970901278 @default.
- W2023089949 cites W1972776152 @default.
- W2023089949 cites W1973875636 @default.
- W2023089949 cites W1974757230 @default.
- W2023089949 cites W1983103895 @default.
- W2023089949 cites W1984523587 @default.
- W2023089949 cites W1984804389 @default.
- W2023089949 cites W1985138618 @default.
- W2023089949 cites W1987615479 @default.
- W2023089949 cites W1987702006 @default.
- W2023089949 cites W1989729729 @default.
- W2023089949 cites W1990008773 @default.
- W2023089949 cites W1990330703 @default.
- W2023089949 cites W1990983696 @default.
- W2023089949 cites W1991372819 @default.
- W2023089949 cites W1994100463 @default.
- W2023089949 cites W1994164502 @default.
- W2023089949 cites W1994338206 @default.
- W2023089949 cites W1995118152 @default.
- W2023089949 cites W1996301871 @default.
- W2023089949 cites W1996342423 @default.
- W2023089949 cites W1996347676 @default.
- W2023089949 cites W1999717873 @default.
- W2023089949 cites W2002300380 @default.
- W2023089949 cites W2006098916 @default.
- W2023089949 cites W2006806329 @default.
- W2023089949 cites W2009318813 @default.
- W2023089949 cites W2009348347 @default.
- W2023089949 cites W2010074058 @default.
- W2023089949 cites W2011681952 @default.
- W2023089949 cites W2013391620 @default.
- W2023089949 cites W2013858865 @default.
- W2023089949 cites W2014767176 @default.
- W2023089949 cites W2016313123 @default.
- W2023089949 cites W2016381405 @default.
- W2023089949 cites W2016483361 @default.
- W2023089949 cites W2019786890 @default.
- W2023089949 cites W2019946007 @default.
- W2023089949 cites W2021859104 @default.
- W2023089949 cites W2022788631 @default.
- W2023089949 cites W2023028199 @default.
- W2023089949 cites W2023271753 @default.
- W2023089949 cites W2024255638 @default.
- W2023089949 cites W2024379881 @default.
- W2023089949 cites W2024849330 @default.
- W2023089949 cites W2025605137 @default.
- W2023089949 cites W2025994289 @default.
- W2023089949 cites W2027350409 @default.
- W2023089949 cites W2033850470 @default.
- W2023089949 cites W2034365588 @default.
- W2023089949 cites W2035755017 @default.
- W2023089949 cites W2037933267 @default.
- W2023089949 cites W2037954491 @default.
- W2023089949 cites W2041556739 @default.
- W2023089949 cites W2043844852 @default.
- W2023089949 cites W2044594452 @default.
- W2023089949 cites W2044941137 @default.
- W2023089949 cites W2046712558 @default.
- W2023089949 cites W2049219325 @default.
- W2023089949 cites W2049412784 @default.
- W2023089949 cites W2050046684 @default.
- W2023089949 cites W2051242032 @default.
- W2023089949 cites W2054313762 @default.
- W2023089949 cites W2054782630 @default.
- W2023089949 cites W2055454584 @default.
- W2023089949 cites W2055555514 @default.
- W2023089949 cites W2058678391 @default.
- W2023089949 cites W2058848030 @default.
- W2023089949 cites W2058907337 @default.
- W2023089949 cites W2059454149 @default.
- W2023089949 cites W2059977969 @default.
- W2023089949 cites W2060806607 @default.
- W2023089949 cites W2062129975 @default.
- W2023089949 cites W2064711509 @default.
- W2023089949 cites W2067887310 @default.
- W2023089949 cites W2069288752 @default.
- W2023089949 cites W2069474704 @default.
- W2023089949 cites W2074144274 @default.
- W2023089949 cites W2075828707 @default.
- W2023089949 cites W2076138488 @default.
- W2023089949 cites W2079458939 @default.
- W2023089949 cites W2080793451 @default.
- W2023089949 cites W2081093472 @default.
- W2023089949 cites W2082483824 @default.