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Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1,3,2]dioxaphosphole-2-sulfide)
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-07-19 , DOI: 10.1002/jcc.26720 Ahmed M Mkadmh 1 , Zaki S Safi 2 , Adnan A Elkhaldy 3 , Richard J Staples 4 , Savaş Kaya 5 , Goncagül Serdaroğlu 6
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-07-19 , DOI: 10.1002/jcc.26720 Ahmed M Mkadmh 1 , Zaki S Safi 2 , Adnan A Elkhaldy 3 , Richard J Staples 4 , Savaş Kaya 5 , Goncagül Serdaroğlu 6
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The new compound 2,2′-disulfanediylbis (tetrahydro-4H-cyclo penta[d][1,3,2]dioxaphosphole 2-sulfide), the dimeric form of 2-mercaptotetrahydro-4H-cyclopenta[d] [1,3,2] dioxaphosphole 2-sulfide, has been synthesized and characterized by elemental analysis, molecular weight determination and spectral data (1H-NMR, 13C-NMR, 31P-NMR, FTIR). The molecular geometry was confirmed by single X-Ray crystallography. The ground state property was examined by PBE0 and B3LYP density functionals using aug-cc-pV(Q+d)Z basis set in the gas phase and in DMSO solution. The preference of PBE0 functional was statistically established. Thermodynamic parameters and standard heat of dissociation reaction (
) have been established. The calculated equilibrium constants at different temperatures reflect the stability of the dimer over the monomers at low temperatures and vice versa. Valency and Fukui indices calculations showed that the monomer is more reactive than the dimer. 2D-fingerprint revealed that, while the H…X; [X = H, O and S] nonbonding intermolecular interactions and reciprocals play a crucial role in strengthening of molecules packing in the crystal unit cell while the S…S ones contribute negatively on it.
中文翻译：
2,2'-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1,3,2]dioxaphosphole-2-sulfide)的合成、鉴定、密度泛函和Hirshfeld表面研究
新化合物 2,2'-disulfanediylbis (tetrahydro-4 H -cyclopenta[ d ][1,3,2]dioxaphosphole 2-sulfide), 2-mercaptotetrahydro-4 H -cyclopenta[ d ] [1 ,3,2] 二氧杂磷 2-硫化物，已通过元素分析、分子量测定和光谱数据（1 H-NMR、13 C-NMR、31P-NMR、FTIR）。分子几何结构由单 X 射线晶体学证实。基态性质通过 PBE0 和 B3LYP 密度泛函使用 aug-cc-pV(Q+d)Z 基组在气相和 DMSO 溶液中进行检查。PBE0 功能的偏好在统计学上建立。热力学参数和标准解离反应热（) 成立。不同温度下计算的平衡常数反映了二聚体在低温下相对于单体的稳定性，反之亦然。化合价指数和福井指数计算表明单体比二聚体更具反应性。2D 指纹显示，而 H…X；[X = H、O 和 S] 非键合分子间相互作用和倒数在加强晶体晶胞中的分子堆积方面起着至关重要的作用，而 S…S 则对其产生负面影响。
更新日期：2021-08-15
) have been established. The calculated equilibrium constants at different temperatures reflect the stability of the dimer over the monomers at low temperatures and vice versa. Valency and Fukui indices calculations showed that the monomer is more reactive than the dimer. 2D-fingerprint revealed that, while the H…X; [X = H, O and S] nonbonding intermolecular interactions and reciprocals play a crucial role in strengthening of molecules packing in the crystal unit cell while the S…S ones contribute negatively on it.
中文翻译：
2,2'-disulfanediylbis(tetrahydro-4H-cyclopenta[d][1,3,2]dioxaphosphole-2-sulfide)的合成、鉴定、密度泛函和Hirshfeld表面研究
新化合物 2,2'-disulfanediylbis (tetrahydro-4 H -cyclopenta[ d ][1,3,2]dioxaphosphole 2-sulfide), 2-mercaptotetrahydro-4 H -cyclopenta[ d ] [1 ,3,2] 二氧杂磷 2-硫化物，已通过元素分析、分子量测定和光谱数据（1 H-NMR、13 C-NMR、31P-NMR、FTIR）。分子几何结构由单 X 射线晶体学证实。基态性质通过 PBE0 和 B3LYP 密度泛函使用 aug-cc-pV(Q+d)Z 基组在气相和 DMSO 溶液中进行检查。PBE0 功能的偏好在统计学上建立。热力学参数和标准解离反应热（
) 成立。不同温度下计算的平衡常数反映了二聚体在低温下相对于单体的稳定性，反之亦然。化合价指数和福井指数计算表明单体比二聚体更具反应性。2D 指纹显示，而 H…X；[X = H、O 和 S] 非键合分子间相互作用和倒数在加强晶体晶胞中的分子堆积方面起着至关重要的作用，而 S…S 则对其产生负面影响。
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