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Kolekcje
Inne
Calculations of the - NH2 group vibrations and intensities in aromatic amines by classical VFF and quantum chemical methods.
Autorzy
Rok wydania
1997
Czasopismo
Journal of Molecular Structure
Numer woluminu
407
Strony
53-62
DOI
10.1016/S0022-2860(96)09646-9
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The equilibrium NH bond lengths, γ(HNH) angles, dipole moments and derivatives of the dipole moment with respect to the NH bond length ∂μ/∂rNH were calculated by semiempirical MINDO/3, MNDO, AM1 and PM3 methods, for aniline and its 12 mono-substituted –CH3, –F, –Cl and –Br derivatives.The results of the calculations were compared with analogous values obtained with the help of VFF and ab initio MP2/6-31G** procedures. All methods give a reasonable reproduction of the structure and dipole moments of the studied compounds. The results of ∂μ/∂rNH derivative calculations with MNDO, AM1 and PM3 procedures properly describe the experimental tendencies, but numerical values obtained by molecular orbital and VFF methods can differ in value or even in sign.
Adres publiczny
https://doi.org/10.1016/S0022-2860(96)09646-9
Strona internetowa wydawcy
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