In this research, substituent effects on the parameters of ³⁵Cl nuclear quadrupole resonance (NQR) in para‐substituted benzene‐sulphenyl chloride were studied at M062X/6‐311G(d,p) theory level. The ³⁵Cl NQR parameters of the quadrupole coupling constant (QCC) and electric‐field gradient (EFG) tensor, as well as an asymmetric parameter, were shown to be correlated with Hammett constant following their calculations. The frontier orbital energy levels, HOMO‐LUMO gaps, hardness, electrophilicity, and chemical potential values of these molecules were calculated as well. natural bond orbital (NBO) analysis was applied for calculating natural populations at chlorine atoms.

中文翻译：

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通过量子化学计算评估取代基对对位取代的苯磺酰氯中35Cl核四极共振参数的影响

在这项研究中，在M062X / 6-311G（d，p）的理论水平上研究了取代基对对位取代的苯磺酰氯中³⁵ Cl核四极共振（NQR）参数的影响。计算表明，四极耦合常数（QCC）和电场梯度（EFG）张量的³⁵ Cl NQR参数以及非对称参数与哈米特常数相关。还计算了这些分子的前沿轨道能级，HOMO-LUMO间隙，硬度，亲电性和化学势值。应用自然键轨道（NBO）分析来计算氯原子的自然种群。