The compound 9-p-tolyl-9H-carbazole-3-carbaldehyde (HCCD) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV–Vis spectra. The X-ray diffraction study showed that HCCD has a Z-configuration. The benzene ring including methyl is twisted from the mean plane of the carbazole group by 59.7(3)°, which is comparable with the calculated result 65° for B3LYP/6-311++G(d, p) method. Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with B-based DFT (BLYP, B3LYP and cam-B3LYP) methods, and WB-based DFT (WB97, WB97X and WB97XD) methods and ab initio RHF method using 6-311++G(d, p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in DMF solution using TD-(cam)B3LYP/6-311++G(d, p) and PCM-(cam)B3LYP/6-311++G(d, p) approaches, respectively. The calculated results provide good descriptions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100–1000 K was determined. The natural atomic hybrids were calculated and discussed.

合成了9-对甲苯基-9H-咔唑-3-甲醛（HCCD）并通过X射线衍射，FT-IR，FT-拉曼光谱和UV-Vis光谱进行了表征。X射线衍射研究表明，HCCD具有Z构型。含甲基的苯环与咔唑基团的平均平面扭曲了59.7（3）°，与B3LYP / 6-311 ++ G（d，p）方法的计算结果65°相当。对该化合物进行振动光谱和电子光谱测量。通过基于B的DFT（BLYP，B3LYP和cam-B3LYP）方法，基于WB的DFT（WB97，WB97X和WB97XD）方法和从头算来优化几何结构和谐波振动频率使用6-311 ++ G（d，p）基集的RHF方法。提出了观察光谱的分配。将所有方法计算出的平衡几何形状与X射线衍射结果进行比较。使用TD-（cam）B3LYP / 6-311 ++ G（d，p）和PCM-（cam）B3LYP / 6-311 ++ G在气相和DMF溶液中计算标题化合物的吸收光谱（d，p）分别。计算结果很好地描述了观察到的电子光谱中的最大谱带。确定了热力学参数在100–1000 K范围内的温度依赖性。计算并讨论了天然原子杂化物。