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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Experimental charge density and electrostatic potential in nicotinamide
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Experimental charge density and electrostatic potential in nicotinamide

机译：烟酰胺中的实验电荷密度和静电势

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The accurate crystal structure of nicotinamide, 3-pyridinecarboxamide, was determined from X-ray and neutron diffraction experiments: C6H6N2O, M-r = 122.13, monoclinic, P2(1)/c, Z = 4. The electron distribution at 150 K was determined by the maximum entropy method and the electrostatic potential in the crystal was calculated by Fourier convolution of the electron distribution. The electrostatic properties of the nicotinamide molecule depend on the molecular conformation. The asymmetric electrostatic potential field observed above and below the pyridine-ring plane is related to the rotation of the carboxamide group with respect to the pyridine plane. The positive potential peak at the C4 atom of the pyridine ring extends to the C=O-group side of the plane. The asymmetry of the potential on the C4 atom is consistent with the stereospecificity of hydride transfer in NAD(+)/NADH oxidoreduction. [References: 25]
机译：通过X射线和中子衍射实验确定了烟酰胺，3-吡啶甲酰胺的准确晶体结构：C6H6N2O，Mr = 122.13，单斜晶系，P2（1）/ c，Z =4。在150 K下的电子分布由最大熵法和晶体中的静电势通过电子分布的傅立叶卷积计算。烟酰胺分子的静电性质取决于分子构象。在吡啶环平面的上方和下方观察到的不对称静电势场与羧酰胺基团相对于吡啶平面的旋转有关。吡啶环的C4原子上的正电势峰延伸到平面的C = O-基团侧。 C4原子上电势的不对称性与NAD（+）/ NADH氧化还原中氢化物转移的立体特异性一致。 [参考：25]

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