2012
DOI: 10.1007/s10870-012-0333-6
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X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

Abstract: The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C 22 H 22 N 4 O 3 ), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P-1. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d) and B3LYP/6-31G(d) method… Show more

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Cited by 10 publications
(4 citation statements)
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“…For bond angles, the root mean square error is found 1.361˚ and 1.232˚ for RHF and B3LYP respectively. The correlation coefficient in bond angles by RHF and B3LYP are 0.8966 and 0.9157 respectively, which reveals that the correlation coefficient for bond angles obtained by RHF method are smaller than those determined by B3LYP method as observed in reported research paper [20].…”
Section: Ab-initio and Dft Studiesmentioning
confidence: 54%
“…For bond angles, the root mean square error is found 1.361˚ and 1.232˚ for RHF and B3LYP respectively. The correlation coefficient in bond angles by RHF and B3LYP are 0.8966 and 0.9157 respectively, which reveals that the correlation coefficient for bond angles obtained by RHF method are smaller than those determined by B3LYP method as observed in reported research paper [20].…”
Section: Ab-initio and Dft Studiesmentioning
confidence: 54%
“…), respectively. Yılmaz et al . reported values of 1.215 (6)/1.188/1.214 Å for O1‐C1 bond length, 1.383 (6)/1.387/1.405 Å for N4‐C1 one, 1.214 (7)/1.188/1.214 Å for O2‐C8 one, 1.385 (6)/1.386/1.404 Å for N4‐C8 one, 1.487 (7)/1.492/1.494 Å for C1‐C2 one and 1.471 (8)/1.492/1.493 Å for C7‐C8 one (exp./HF/6‐31G(d) level/B3LYP/6‐31G(d) level) in 1,3‐dioxoisoindolin‐2‐yl group of (E)‐2‐(2‐(1,3‐dioxoisoindolin‐2‐yl)‐1‐(3‐phenyl‐3‐methylcyclobutyl)ethylidene) hydrazine carboxamide compound.…”
Section: Resultsmentioning
confidence: 99%
“…Selected bond lengths and bond angles compared with those of the experimental data are presented in Table 2. [46] The root means square deviation (RMSD) in bond lengths and angles by B3LYP are 0.9891 and 0.9717, respectively. The highest bond length difference is 0.056 Å for the S1-C4 bond, whereas the biggest bond angle deviation occurred in the O1-S1-C4 angle (6.012°) in the B3LYP method.…”
Section: Dft Studiesmentioning
confidence: 99%
“…The observed differences between optimized geometry with those of X-ray data are owing to thermal motion of the atoms, and also due to adopting atomic scattering factors for the spherical (isolated) atom in the X-ray refinement. [46] The root means square deviation (RMSD) in bond lengths and angles by B3LYP are 0.9891 and 0.9717, respectively.…”
Section: Dft Studiesmentioning
confidence: 99%