<i>N</i>-Crotylphthalimide

Flores-Álamo, Marcos; Romero-Quiroz, Mar&amp;#237;a del Carmen; Morgado, Jorge

doi:10.1107/s1600536810046039

Acta Cryst E

2010

DOI: 10.1107/s1600536810046039

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N-Crotylphthalimide

Marcos Flores-Álamo

María del Carmen Romero-Quiroz

Jorge Morgado

Abstract: In the title compound {systematic name: 2-[(E)-but-2-en-1-yl]isoindoline-1,3-dione}, C12H11NO2, the phthalimide ring system is essentially planar, with a maximum deviation of 0.008 (1) Å, while the plane of the N-crotyl substituent is orthogonal to the phthalimide ring system, making a dihedral angle of 87.5 (1)°.

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Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Kunduracıoğlu¹

2021

Academic Platform Journal of Engineering and Science

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Yeni bir N-Heterosiklik karben tuzu olan 1, 3-bis (N-(3-etil) fitalimid)-benzimidazol-3-yum bromür (BEFIBR) yüksek (%83) verimle sentezlenmiştir. Sentezlenen tuzun FT-IR ve 1 H ve 13 C NMR deneysel olarak ölçülmüştür. Bu ölçümlerde, karben C'u 169.35 ppm'de ve asidik karben H'i ise 9.65ppm'de gözlenmiştir. SPARTAN-14 kuantum kimya paket yazılımı kullanılarak kuantum mekaniksel hesaplamalar gerçekleştirilmiştir. Temel enerji ve spektroskopik değerlerin hesaplanmasında "Yoğunluk Fonksiyonel Kuramı" (DFT/EDF2) yöntemi ve 6-31G* temel seti kullanılmıştır. Bu hesaplamalar sonucunda bağ uzunlukları, bağ açıları FT-IR ve 1 H ve 13 C spektrumları hesaplanmıştır. Hesaplanan değerler, deneysel değerlere son derece yakındır. Ckarben 169.3ppm ve asidik H ise 9.62ppm olarak bulunmuştur. Böylece molekülün uzaysal duruşu da tahmin edilmiştir. Hesaplanan değerler ile deneysel yöntemle bulunan sonuçlar şekil ve tablolar üzerinde karşılaştırılmıştır. HOMO ve LUMO şekil ve enerji değerleri hesaplanarak tablo halinde aktarılmıştır.

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Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Kunduracıoğlu¹

2021

Academic Platform Journal of Engineering and Science

View full text Add to dashboard Cite

show abstract

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N-Crotylphthalimide

Cited by 1 publication

References 11 publications

Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

Synthesis, Investigation of Structural and Spectroscopic Properties of a Novel Symmetrical Benzimidazole Salt with Phthalimid Functional Groups

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