Research Article

Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis

Table 2

Static and dynamic  a.u.) electronic ( ), ( ) and ( ) of the dimethylnaphthalene isomers and naphthalenea.

00.0428200.0428200.04282

1,2-DMN28.5329.1420.6521.0015.0015.46
1,3-DMN28.7429.3620.7721.1215.0315.50
1,4-DMN26.5527.0920.5420.8913.8014.20
1,5-DMN26.5827.1220.5520.9013.8914.30
1,6-DMN28.7629.3820.7821.1315.1915.65
1,7-DMN28.8429.4620.7621.1115.0815.55
1,8-DMN26.7727.3220.4220.7613.9714.38
2,3-DMN30.5831.2720.9021.2516.5517.08
2,6-DMN31.0631.7621.0721.4317.1217.67
2,7-DMN31.0931.7921.0621.4216.9017.45
N 24.20(24.39)c16.91(17.40)c13.21(12.91)c

All calculations were carried out at the CAM-B3LYP/6-31+G* level on the B3LYP/6-31G* geometry taken from [14].
Experimental first-order biomass-normalized rate coefficient ((mg of protein/L)−1(h)−1) in aqueous systems, [12].
[70].