2009
DOI: 10.1080/02678290903072035
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Optical and thermal properties of unsymmetrical liquid crystalline compounds based on isoxazole

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Cited by 28 publications
(12 citation statements)
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“…The algorithm implemented in Gaussian 09 software package for analytic frequency calculations and intersection structure optimizations only allows for a maximum number of eight orbitals in the active space. Thus, a small active space, CAS (10,8), was chosen. Specifically, to study the C-N bond cleavage of azirine, the CAS (10,8) includes all active orbitals in CAS(12,10) except the σ and σ * orbitals of the C-C bond, in contrast, the σ and σ * orbitals of the C-N bond are excluded when the C-C bond cleavage is studied.…”
Section: A Electronic Structure Calculationsmentioning
confidence: 99%
See 1 more Smart Citation
“…The algorithm implemented in Gaussian 09 software package for analytic frequency calculations and intersection structure optimizations only allows for a maximum number of eight orbitals in the active space. Thus, a small active space, CAS (10,8), was chosen. Specifically, to study the C-N bond cleavage of azirine, the CAS (10,8) includes all active orbitals in CAS(12,10) except the σ and σ * orbitals of the C-C bond, in contrast, the σ and σ * orbitals of the C-N bond are excluded when the C-C bond cleavage is studied.…”
Section: A Electronic Structure Calculationsmentioning
confidence: 99%
“…1-6 Isoxazoles also have important applications in areas from pharmaceuticals 7 to photographic and liquid crystalline materials. 8 In fact, the azirine and isoxazole units are also found in natural antibiotics. 9,10 2H-azirines are a class of heterocyclics that consist of two carbon atoms and one C==N bond in a three-membered azirine ring.…”
Section: Introductionmentioning
confidence: 99%
“…[4][5][6][7][8][9][10] The coupling of chloro oximes with phenyl acetylenes has also been used to prepare a number of isoxazole LCs. [11][12][13][14] In recent years, analogue of curcumin-based isoxazole LCs were reported by Krówczynski et al [15]. In these isoxazole derivatives, attachment of alkoxy chains at the para position of each phenyl ring shows mesomorphism.…”
Section: Introductionmentioning
confidence: 96%
“…All the patterns recorded contain [49]. In our case, for compound 7a, d 001 /d 002 = 1.98 and 1.99 for SmA and SmC, respectively (see Figure 6).…”
Section: Mesomorphic Behaviour and Thermal Analysismentioning
confidence: 99%