Crystal structure and Hirshfeld surface analysis of <i>N</i>,<i>N</i>′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

Meral, Seher; Kansız, Sevgi; Dege, Necmi; Ağar, Ayşen Alaman; Tsapyuk, G. G.

doi:10.1107/s2056989018017437

Acta Cryst E

2019

DOI: 10.1107/s2056989018017437

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Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

Seher Meral

Sevgi Kansız

Necmi Dege

et al.

Abstract: In the crystal, the molecules are linked by N—H⋯O hydrogen bonds into supramolecular chains propagating along the [101] direction.

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Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

Tarı

2022

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X-ışınları kırınımı yöntemi ile yapısı daha önceden Meral ve ark. tarafından incelenmiş olan N,N’-[etan-1,2-dilbis(oksi)]bis(4-metilbenzen-sülfonamid molekülünün elektronik ve kimyasal yapısı kuantum kimyasal hesaplama yöntemleri kullanılarak incelenerek sonuçları karşılaştırıldı. Bu hesaplamalar Yoğunluk Fonksiyonel Kuramı (YFK), B3LYP Modeli ve 6-311G(d,p), 6-311G+(d,p) ve 6-311++(d,p) temel baz setleri ile yapılmıştır. Geometrik parametreler, moleküler enerji, yük dağılımları, dipol momentleri, moleküler elektrostatik potansiyel haritaları, sınır orbitalleri (HOMO-LUMO) ve kimyasal sertlik değerleri teorik hesaplamalardan elde edilmiştir. Böylece x-ışınları kırınımı yöntemi ile elde edilen sonuçlara hem yeni bilgiler eklenmiş hem de teorik çalışma ile deneysel sonuçlar desteklenmiştir.

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Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

Tarı

2022

Karadeniz Fen Bilimleri Dergisi

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Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

Abstract: In the crystal, the molecules are linked by N—H⋯O hydrogen bonds into supramolecular chains propagating along the [101] direction.

Cited by 1 publication

References 14 publications

Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

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Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(oxy)]bis(4-methylbenzenesulfonamide)

Abstract: In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds into supra­molecular chains propagating along the [101] direction.

Cited by 1 publication

References 14 publications

Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

Electronic and Nonlinear Optical Properties Determination of N,N’-[ethane-1,2-diylbis(oxy)]bis(4-metilbenzen-sulfonamid) Molecule by theoretical Methods

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Product

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Abstract: In the crystal, the molecules are linked by N—H⋯O hydrogen bonds into supramolecular chains propagating along the [101] direction.