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• W2039018265 abstract "Abstract The molecular geometry of 2-nitrotoluene has been determined by gas phase electron diffraction and quantum chemical computations at the MP2/6–31G∗ and Becke3-Lee-Yang-Parr (B3-LYP)/6–31G∗ levels of theory. Computed differences in CC bond lengths were utilized as constraints in the electron diffraction structure analysis. The scaled B3-LYP/6–31G∗ force field was used to generate the initial set of vibrational amplitudes. The electron diffraction study yielded the following bond lengths ( r g ) and bond angles: C 1 C 2 , 1.405(8) A; NO, 1.231(3) A; C 1 C 7 , 1.508(8) A; CN, 1.490(9) A; C 7 C 1 C 2 , 127.3(7)°; NC 2 C 3 , 113.8(6)°; C 1 C 2 C 3 , 124.2(9)°; C 6 C 1 C 2 , 114.8(6)°; C 5 C 6 C 1 , 123.1(10)°; O-N-O, 124.9(3)°; ϕ(CN), 38(1)°. The structural features of the molecule point to steric interactions prevailing between the methyl and nitro groups." @default.
• W2039018265 created "2016-06-24" @default.
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• W2039018265 date "1998-04-01" @default.
• W2039018265 modified "2023-10-14" @default.
• W2039018265 title "Molecular geometry of 2-nitrotoluene from gas phase electron diffraction and quantum chemical study" @default.
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• W2039018265 doi "https://doi.org/10.1016/s0022-2860(97)00429-8" @default.
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