DL-3-Aminoisobutyric acid: vibrational, NBO and AIM analysis of N–H⋯O bonded-zwitterionic dimer model
نویسندگان
چکیده
منابع مشابه
The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes
FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...
متن کاملBiological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide
Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...
متن کاملAnharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer.
Anharmonic vibrational calculations for the benzoic acid monomer and dimer in the mid-IR regime (500-1800 cm(-1)) are reported. Harmonic frequencies and intensities are obtained at the DFT/B3LYP level of theory employing D95(d,p) and cc-pVTZ basis sets. Anharmonic corrections obtained from standard perturbation theory lead to redshifts of 1%-3%. In almost all cases, the resulting frequencies de...
متن کاملHydrogen-bonded dimer stacking induced emission of aminobenzoic acid compounds.
A series of aminobenzoic acid crystals with stacking-induced emission properties has been achieved and the packing structures of the hydrogen-bonded acid dimers provided an explanation for the emission characteristics of the crystals.
متن کاملConformational effects and level mixing in a doubly hydrogen-bonded 1 : 1 dimer of acetic acid and 3-fluorobenzoic acid
Vibronically resolved S1 ↔ S0 electronic spectra of a doubly hydrogen-bonded mixed dimer between acetic acid and 3-fluorobenzoic acid have been investigated by measuring laser-induced fluorescence excitation and dispersed fluorescence spectra in a cold supersonic jet expansion. Two isomeric species of the dimer have been identified, and the measurements show that their vibronic spectral pattern...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Heliyon
سال: 2019
ISSN: 2405-8440
DOI: 10.1016/j.heliyon.2019.e01933