Molecular Properties of Monoaminergic Catecholamines in Water.

ABSTRACT: Three neurotransmitters belonging to catecholamines (dopamine, noradrenaline, adrenaline) and related α-amino acids (DOPA and tyrosine) were studied by quantum-chemical ab initio and DFT calculations using B3LYP and DLPNO-CCSD(T) methods in water. In addition to the three canonical forms, zwitterionic forms were also investigated, each in three oxidation states (molecular cation L⁺, electroneutral molecule L⁰, and molecular anion L^-). Each species was subjected to geometry optimization followed by vibrational analysis. Electronic properties (adiabatic ionization energy, electron affinity, chemical hardness, molecular electronegativity, electrophilicity index, dipole moment, electric polarizability, and quadrupole moment) and standard thermodynamic qu

SUBMITTER: Rajnak C 

PROVIDER: S-EPMC11359635 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature