Nishimoto K, Fukunaga H, Yagi K
J Biochem. 1986 Dec;100(6):1647-53. doi: 10.1093/oxfordjournals.jbchem.a121873.
The effect of hydrogen bonding at hetero atoms of oxidized flavin on its electron acceptability was studied by the ab initio molecular orbital method. The calculations were carried out for all possible lumiflavin-H2O complexes and for some lumiflavin-formamide complexes. Calculated data showed that the magnitudes of hydrogen bonding energy at the hetero atoms are in the order of N(3)H greater than N(5) greater than O(12) greater than N(1) greater than O(14). It was found that the atomic orbital coefficient of the lowest unoccupied molecular orbital is the largest at N(5) and that hydrogen bonding at N(1), N(5), O(12), and O(14) increases the electron acceptability of the oxidized flavin at N(5), while hydrogen bonding at N(3)H decreases it.
采用从头算分子轨道方法研究了氧化黄素杂原子上的氢键对其电子接受能力的影响。对所有可能的发光黄素 - H₂O 络合物以及一些发光黄素 - 甲酰胺络合物进行了计算。计算数据表明，杂原子上氢键能的大小顺序为 N(3)H＞N(5)＞O(12)＞N(1)＞O(14)。研究发现，最低未占分子轨道的原子轨道系数在 N(5)处最大，并且 N(1)、N(5)、O( )12 和 O(14)上的氢键增加了氧化黄素在 N(5)处的电子接受能力，而 N(3)H 上的氢键则降低了该能力。
