《光谱学

鸟嘌呤:结合使用振动光谱和理论方法研究

表1

计算(孤立的分子和浓缩阶段)和鸟嘌呤(不对称单元)几何参数测量。
双面 Isolatedmolecule(一) Condensedphase[b] Asymmetricunit[c] 角 Isolatedmolecule Condensedphase Asymmetricunit
H10-N2-C2-N3 143.4 178.0 174.3 H10-N2-C2 116.7 123.3 118.8
H10-N2-C2-N1 −39.1 −1.8 −6.7 H11-N2-H10 113.3 120.3 120.2
H11-N2-C2-N3 10.9 3.0 10.0 H11-N2-C2 111.6 116.2 119.2
H11-N2-C2-N1 −171.6 −176.8 −170.9 N2-C2-N1 115.7 118.4 117.0
N2-C2-N1-H −2.7 3.1 2.1 N2-C2-N3 119.9 119.5 119.6
N2-C2-N1-C6 −177.2 −179.7 179.5 N1-C2-N3 124.3 122.1 123.4
N2-C2-N3-C4 176.4 −179.5 179.7 C2-N1-H 120.1 119.3 125.2
C2-N3-C4-N9 −179.3 178.9 177.7 C6-N1-H 114.3 115.6 110.3
C2-N3-C4-C5 1.6 −0.8 −0.6 C2-N1-C6 125.5 125.1 124.6
C2-N1-C6-C5 0.1 −0.9 −0.1 N1-C6 = O 121.4 120.2 120.0
N3-C4-C5-C6 −1.5 0.4 0.1 C2-N3-C4 114.3 115.5 114.0
N3-C4-N9-C8 −179.4 −179.4 −179.1 N3-C4-C5 124.2 124.8 125.3
N3-C4-C5-N7 179.4 179.5 179.0 C5-C6-N1 108.7 112.4 111.8
N3-C2-N1-C6 0.1 0.6 −0.4 N3-C4-N9 125.4 125.6 124.6
N3-C2-N1-H 174.7 −176.6 −178.8 C5-C4-N9 110.4 109.6 110.2
C4-N9-C8-H −180.0 178.8 176.5 C4-C5-N7 105.6 106.0 106.6
C4-N9-C8-N7 0.1 −0.3 0.4 C6-C5-N7 131.4 133.8 132.4
C4-C5-C6-N1 0.6 0.5 0.2 C4-C5-C6 123.0 120.2 121.0
C4-C5-C6 = O −178.9 −179.8 179.9 瘤= O 129.8 127.4 128.3
C4-N3-C2-N1 176.4 0.3 0.7 C5-N7-H 125.9 129.8 131.6
C4-C5-N7-C8 −0.1 0.0 −0.3 C8-N7-H 128.0 124.0 123.2
C5-N7-C8-H −180.0 −179.0 −176.0 C5-N7-C8 106.0 106.1 105.2
C5-N7-C8-N9 0.0 0.2 −0.1 N7-C8-N9 113.5 113.5 114.1
C5-C4-N9-C8 −0.1 0.2 −0.5 C8-N9-C4 104.5 104.9 103.9
C5-C6-N1-H −174.8 176.4 178.5 N7-C8-H 121.7 121.6 125.0
C6-C5-N7-H 0.8 −3.9 −2.1 N9-C8-H 124.9 124.9 120.8
C6-C5-N7-C8 −179.1 179.0 178.5
C6-C5-C4-N9 179.2 −179.3 −178.4
N1-C6-C5-N7 179.4 −178.4 178.3
N9-C4-C5-N7 0.1 −0.2 0.5
N9-C8-N7-H −179.8 −177.2 −179.6
N7-C5-C6 = O 0.0 1.3 1.3
H-C8-N7-H 0.2 3.7 4.5
H-N1-C6 = O 4.7 −3.3 −1.2
债券 孤立的 浓缩 不对称 H-Bonding 压缩阶段
长度 分子 阶段 单位 N-H-X - h H-X (N) H-X < (N-H-X)
H10-N2 101.1 104.8 84.0 N2-H10-N9 104.8 188.0 292.8 179.3
H11-N2 101.2 104.1 88.1 N2-H11-O 104.1 186.0 290.1 179.0
N2-C2 138.2 132.7 133.0 N1-H-N3 107.9 176.6 284.3 176.7
C2-N1 138.2 137.2 137.1 N7-H-O 106.1 168.5 272.0 163.6
C2-N3 130.5 132.7 133.0
N1-H 101.3 107.9 90.9 不对称单元
N3-C4 136.8 133.8 135.6 N2-H10-N9 84.0 217.1 300.6 172.0
N1-C6 142.0 137.8 138.7 N2-H11-O 88.1 202.4 290.2 174.3
C4-C5 139.5 139.6 137.8 N1-H-N3 90.9 196.8 286.1 166.7
C6-C5 142.8 140.4 141.2 N7-H-O 99.6 176.7 274.2 165.4
C6 = O 122.6 125.7 124.9
C4-N9 137.4 135.8 136.4
C5-N7 137.8 137.0 137.2
N7-H 100.9 106.1 99.6
N7-C8 136.4 133.9 134.3
C8-H 108.2 109.4 97.1
N9-C8 132.0 132.6 132.8
[一]在DFT B3LYP /我* *的理论水平。[b] PWSCF / LDA方法。[c]从x射线衍射数据获得的几何参数(CIF文件提供。(9])。