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- W3146094180 abstract "The gas-phase basicities of compounds can be measured by their proton affinities.In this paper we have calculated the gas-phase basicities of about seventy compounds containing N or O by means of the method CNDO/2. For the alkylamines, alcohols,ethers and carbonyl compounds, computational results agree qualitatively with the experimental values. The sequences of gas-phase basicities for the series of these compounds are as follows:Et_2NHMe_3Nt-BuNH_2Me_2NHi-PrNH_2n-BuNH_2n-PrNH_2 EtNH_2MeNH_2NH_3;Et_2OEtOMet-BuOHMe_2Oi-PrOH n-BuOHra-PrOHEtOHMeOHH_2O; n-PrCHOEtCHOMeCHOHCHO;n-BuCO_2Hn-PrCO_2HEtCO_2HMeCO_2HHCO_2H;HCO_2Bu-nHCO_2Pr-nHCO_2EtHCO_MeHCO_2HObviously, alkyl substitution plays a role to increase the gas-phase basicities. The sequence of increasing effectiveness is t-Bui-Prn-Bun-PrEtMeFor the amines containing heteroatoms investigated here, the gas-phase basicities have the following orders respectively: CH_3NH_2NH_2NH_2NH_2OHNH_2FNHF_2NF_3The gas-phase basicities of these compounds change regularly with various substituents. For the aliphatic compounds, the gas-phase basicity increases with the size and the degree of branching of the alkyl groups. For the amines containing heteroatoms, the gas-phase basicity decreases with increasing of the electro-negativity of the substituent.For the relationship between the gas-phase basicity and the charge distribution and the ionization potentials, the conclusions are as follows: (1)The gas-phase basicities of the homologous compounds are proportional to the electron density of the atom N or 0, but those of R_n NH_(3-n) and Rn OH_(2-n) are inversely proportional to the electron density of atom N. or O. This shows that the base strength of the molecule cannot be determined solely by the electron density of the individual atom. (2) In the protonation reaction the alkyl groups spread the charges from the charged center. This effect enables protonated cations to become more stable because of the charge distribution average. The more bulky the alkyl group and the more H atoms neighbouring to N or O,the more becomes the spreading of charges. Then the gas-phase basicity of the molecule becomes stronger. (3) The gas-phase basicities of homologous compounds are inversely proportional to their ionization potentials." @default.
- W3146094180 created "2021-04-13" @default.
- W3146094180 creator A5003375839 @default.
- W3146094180 date "1983-01-01" @default.
- W3146094180 modified "2023-09-25" @default.
- W3146094180 title "CNDO/2 CALCULATION ON GAS-PHASE BASICITIES OF AMINES, ALCOHOLS AND ETHERS" @default.
- W3146094180 hasPublicationYear "1983" @default.
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