(Benzofuran-2-yl)(3-methyl-3-phenylcyclobutyl)methanone

Yüksektepe, Çiğdem; Saraçoğlu, Hanife; Koca, Murat; Çukurovalı, Alaaddin; Çalışkan, Nezihe

doi:10.1107/s0108270104012302

Cited by 9 publications

(6 citation statements)

References 4 publications

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“…In the cyclobutane ring, the C10/C11/C12 plane makes a dihedral angle of 28.44 (45)q with the C12/C9/C10 plane. A survey of the geometry of cyclobutanes shows the average pucker to be 29.03(13)q [ 32 ], 28.16(3)q [ 33 ], and 29.55(2)q [ 34 ] in acyclic substituted cyclobutane rings, and the present value is in agreement with the previous reports.…”

Section: Resultssupporting

confidence: 92%

Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-Dimethylphenyl)-3-Methylcyclobutyl]-N-Methylthiazol-2-Amine

2015

JSC

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The titled molecule 4-[ 3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine (C 17 H 22 N 2 S) is synthesized and characterized by 1 H NMR, 13 C NMR, IR, and X-ray single crystal determination. The compound crystallizes in the monoclinic space group P 2 1 /c with a = 6.3972(4) Å, b = 9.4988(6) Å, c = 26.016(2) Å and E = 93.496(7)q. In addition to the molecular geometry from the X-ray determination, vibrational frequencies and gauge, including the atomic orbital (GIAO), 1 H and 13 C NMR chemical shift values of the titled compound in the ground state are calculated using the density functional (B3LYP) method with 6-31G(d), 6-31++G(d,p) and 6-311+G(2d,p) basis sets. The calculated results show that the optimized geometries can well reproduce the crystal structure. Moreover, the theoretical vibrational frequencies and chemical shift values show good agreement with the experimental values. The predicted nonlinear optical properties of the titled compound are greater than those of urea. DFT calculations of the molecular electrostatic potentials and frontier molecular orbitals of the titled compound are carried out at the B3LYP/6-31G(d) level of theory.

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Section: Resultssupporting

confidence: 92%

Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-Dimethylphenyl)-3-Methylcyclobutyl]-N-Methylthiazol-2-Amine

2015

JSC

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“…In the cyclobutane ring B, the C12/ C14/C13 plane makes an angle of 27.9 (3) with the C12/C10/ C13 plane. Similar puckering of a cyclobutane ring has been reported previously [23.5 (Swenson et al, 1997) and 29.03 (13) (Yü ksektepe et al, 2004)].…”

Section: Commentsupporting

confidence: 88%

2-{[4-(3-Mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazono}-1,2-diphenylethanol ethanol solvate

et al. 2006

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“…The steric interaction between the substituent groups on the cyclobutane ring means that this ring deviates significantly from planarity. Literature values for the puckering of the cyclobutane ring are 29.03(13)° in [19] and 26.8(2)° in [20]. In this paper, the C13/C10/C11 plane forms a dihedral angle of 23.49(13)° with the C13/C12/C11 plane.…”

Section: Resultsmentioning

confidence: 92%

Molecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculation

et al. 2012

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The structure of the synthesized title compound is characterized by IR, UV-visible spectroscopy, and single crystal X-ray diffraction (XRD). The new compound (C 18 H 23 NS) crystalizes in the monoclinic P2 1 /c space group. In addition to the crystal structure from the X-ray experiment, the molecular geometry, vibrational frequencies, atomic charge distribution, and frontier molecular orbital (FMO) analysis of the title compound in the ground state are calculated by density functional teory (B3LYP) with 6-311G(d,p) and 6-31G(d,p) basis sets. The results of the optimized molecular structure are presented and compared with the experimental values. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine the conformational flexibility, the molecular energy profile of (1) is obtained by semi-empirical (AM1) and (PM3) calculations with respect to a selected degree of torsional freedom. Moreover, molecular electrostatic potential (MEP) and thermodynamic parameters of the title compound were calculated by the theoretical methods.

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(Benzofuran-2-yl)(3-methyl-3-phenylcyclobutyl)methanone

Cited by 9 publications

References 4 publications

Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-Dimethylphenyl)-3-Methylcyclobutyl]-N-Methylthiazol-2-Amine

Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-Dimethylphenyl)-3-Methylcyclobutyl]-N-Methylthiazol-2-Amine

2-{[4-(3-Mesityl-3-methylcyclobutyl)thiazol-2-yl]hydrazono}-1,2-diphenylethanol ethanol solvate

Molecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculation

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