Matches in SemOpenAlex for { <https://semopenalex.org/work/W4207065405> ?p ?o ?g. }
- W4207065405 endingPage "3969" @default.
- W4207065405 startingPage "3958" @default.
- W4207065405 abstract "The detailed description of chemical transformations in the interstellar medium allows deciphering the origin of a number of small and medium - sized organic molecules. We present density functional theory analysis of proton transfer from the trihydrogen cation and the ethenium cation to benzonitrile, a recently discovered species in the Taurus Molecular Cloud 1. Detailed energy transformations along the reaction paths were analyzed using the interacting quantum atoms methodology, which elucidated how the proton carrier influences the lightness to deliver the proton to benzonitrile's nitrogen atom. The proton carriers' deformation energy represents the largest destabilizing effect, whereas a proton's promotion energy, the benzonitrile-proton Coulomb attraction, as well as non-classical benzonitrile-proton and carrier-proton interaction are the dominant stabilizing energy components. As two ion-molecule reactions proceed without energy barriers, rate constants were estimated using the classical capture theory and were found to be an order of magnitude larger for the reaction with the trihydrogen cation compared to that with the ethenium cation (∼10-8 and 10-9 cm3 s-1, respectively). These results were obtained both with quantum chemical and ab initio molecular dynamics simulations (the latter performed at 10 K and 100 K), confirming that up to 100 K both systems choose energetically undemanding routes by tracking the corresponding minimum energy paths. A concept of a turning point is introduced, which is an equivalent to the transition state in barrierless reactions." @default.
- W4207065405 created "2022-01-26" @default.
- W4207065405 creator A5019852037 @default.
- W4207065405 creator A5021126226 @default.
- W4207065405 creator A5022068591 @default.
- W4207065405 creator A5025692220 @default.
- W4207065405 creator A5070977545 @default.
- W4207065405 date "2022-01-01" @default.
- W4207065405 modified "2023-09-26" @default.
- W4207065405 title "Proton leap: shuttling of protons onto benzonitrile" @default.
- W4207065405 cites W1569925696 @default.
- W4207065405 cites W1574015442 @default.
- W4207065405 cites W1896521709 @default.
- W4207065405 cites W1955090788 @default.
- W4207065405 cites W1968463707 @default.
- W4207065405 cites W1971275758 @default.
- W4207065405 cites W1974280440 @default.
- W4207065405 cites W1975708211 @default.
- W4207065405 cites W1981305588 @default.
- W4207065405 cites W1985864193 @default.
- W4207065405 cites W1985897748 @default.
- W4207065405 cites W1996517965 @default.
- W4207065405 cites W1997126831 @default.
- W4207065405 cites W1997150201 @default.
- W4207065405 cites W2006350491 @default.
- W4207065405 cites W2009802717 @default.
- W4207065405 cites W2015808730 @default.
- W4207065405 cites W2021282908 @default.
- W4207065405 cites W2023021455 @default.
- W4207065405 cites W2025487908 @default.
- W4207065405 cites W2026993102 @default.
- W4207065405 cites W2032074916 @default.
- W4207065405 cites W2038331488 @default.
- W4207065405 cites W2041902442 @default.
- W4207065405 cites W2044207719 @default.
- W4207065405 cites W2048170445 @default.
- W4207065405 cites W2049996223 @default.
- W4207065405 cites W2051842441 @default.
- W4207065405 cites W2056621089 @default.
- W4207065405 cites W2071111443 @default.
- W4207065405 cites W2077805528 @default.
- W4207065405 cites W2087984561 @default.
- W4207065405 cites W2088868049 @default.
- W4207065405 cites W2092753518 @default.
- W4207065405 cites W2093979522 @default.
- W4207065405 cites W2119079746 @default.
- W4207065405 cites W2139702132 @default.
- W4207065405 cites W2146552144 @default.
- W4207065405 cites W2150697053 @default.
- W4207065405 cites W2157236628 @default.
- W4207065405 cites W2164318957 @default.
- W4207065405 cites W2190477164 @default.
- W4207065405 cites W2244945679 @default.
- W4207065405 cites W230321115 @default.
- W4207065405 cites W2316372932 @default.
- W4207065405 cites W2488733389 @default.
- W4207065405 cites W2494078591 @default.
- W4207065405 cites W2518917459 @default.
- W4207065405 cites W2621298322 @default.
- W4207065405 cites W2763121279 @default.
- W4207065405 cites W2767586563 @default.
- W4207065405 cites W2769958921 @default.
- W4207065405 cites W2782794990 @default.
- W4207065405 cites W2783856220 @default.
- W4207065405 cites W2797440168 @default.
- W4207065405 cites W2801593806 @default.
- W4207065405 cites W2804268441 @default.
- W4207065405 cites W2804863043 @default.
- W4207065405 cites W2896480904 @default.
- W4207065405 cites W2898548611 @default.
- W4207065405 cites W2899564692 @default.
- W4207065405 cites W2913567846 @default.
- W4207065405 cites W2916749535 @default.
- W4207065405 cites W2920715326 @default.
- W4207065405 cites W2944065185 @default.
- W4207065405 cites W2947466879 @default.
- W4207065405 cites W2949683832 @default.
- W4207065405 cites W2950501369 @default.
- W4207065405 cites W2975917280 @default.
- W4207065405 cites W3005745819 @default.
- W4207065405 cites W3012607189 @default.
- W4207065405 cites W3015664148 @default.
- W4207065405 cites W3025424660 @default.
- W4207065405 cites W3034019725 @default.
- W4207065405 cites W3047573200 @default.
- W4207065405 cites W3054181583 @default.
- W4207065405 cites W3093086081 @default.
- W4207065405 cites W3097496259 @default.
- W4207065405 cites W3100996874 @default.
- W4207065405 cites W3111318413 @default.
- W4207065405 cites W3112320946 @default.
- W4207065405 cites W3182671324 @default.
- W4207065405 cites W3186779606 @default.
- W4207065405 cites W4233998925 @default.
- W4207065405 cites W1982690325 @default.
- W4207065405 doi "https://doi.org/10.1039/d1cp04338b" @default.
- W4207065405 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35099492" @default.
- W4207065405 hasPublicationYear "2022" @default.