Showing papers in "Journal of Physical Organic Chemistry in 2007"

TL;DR: In this paper, the Bader AIM theory was used to characterize transmitting properties for substituent effect through the naphthalene moiety, and the studied systems could be clearly divided into two groups, (i) a para-type group, where the intramolecular charge transfer between the π-electron donating and πelectron accepting substituents can be described by canonical forms with charge separation (as in the case of para-nitrophenolate) and (ii) a meta-type groups, where this transfer requires using canonical forms

TL;DR: In this paper, a theoretical study on the quantum yields of photochromic cyclization and cycloreversion reactions is presented, and it is shown that the thermodynamic relative stability of various energy minima on the ground state is primarily important for cyclization reactions.

TL;DR: In this paper, the effect of dicationic "gemini" surfactants (CH3)2C16H33N+ (CH2)mN+C16 H33(CH3)-2, 2Br− (where m = 4, 5, 6) on the reaction of ninhydrin with DL-tryptophan was reported.

TL;DR: In this paper, a fast reversible photochromic molecule was synthesized with the aid of triphenylimidazolyl radicals (TPI˙) and naphthalene linker.

TL;DR: In this paper, the surface relief structures are formed on a polymer film containing a photochromic compound that is not an azobenzene-related compound, which is the first example that the surfaces of a poly(methyl methacrylate) (PMMA) film containing SP derivatives with an alkyl chain are formed upon photoirradiation.

TL;DR: The photo-and thermochromic behavior of a series of spiro[indolinepyridobenzopyrans] 1−5 has been studied using UV-Vis absorption and 1H NMR spectroscopies as mentioned in this paper.

TL;DR: In this article, the regio-and stereoselectivity of some Paterno-Buchi reactions are studied within a density functional framework with B3LYP exchange-correlation energy functional and 6-31G** basis set.

TL;DR: In this paper, a detailed study of the structural, electronic, and optical properties of the bis-dipolar emissive oligoarylfluorenes, OF(2)Ar-NPhs, is presented.

TL;DR: In this article, a host molecule β-Cyclodextrin (β-CD) is used as the host molecule to study the inclusion of a series of bent [bisphenol A (BPA) and fluorinated bisphenool A (FBPA)] or linear [biphenol (BIP) and isopropylphenol (IPP)] derivatives.

TL;DR: In this article, the spectral and kinetic properties of photochromic compounds were analyzed for the purpose of synthesizing new photochromics for use in optical memory devices, and the perspectives for application of these compounds in the development of recording media for optical memory device were outlined.

TL;DR: In this article, a series of ortho-methyl- and nitro-substituted arylhydrazones 2−6 formed by Japp-Klingemann reaction between pentane-2,4-dione and the respective aryldiazonium salts have been synthesized and studied by X-ray crystal structure analysis, with added quantum chemical calculations.

TL;DR: In this article, the potentials of the synthetically useful Li/Li+ couple in tetrahydrofuran (THF) solvent at a range of temperatures (196-295 K) are reported.

TL;DR: In this paper, the relationship between a recently introduced nucleophilicity index and the proton affinity (PA) of several families of bases has been studied and a good correlation between the PA and the nucleophILicity index using HF and HCN as electrophilic partner has been found.

TL;DR: In this paper, the influence of molecular conformation on the reorganization energy of a series of tetra(aryl)benzidine-based hole-transport materials was investigated.

TL;DR: In this paper, the specific rates of solvolysis of methanesulfonic anhydride have been measured conductometrically at −10°C in 41 solvents.

TL;DR: In this paper, the first-order and zero-order kinetics of (salen)MnIII complexes catalysed oxidation of aryl methyl and alkyl phenyl sulphides with hydrogen peroxide were investigated.

TL;DR: The crown-ether functionalized 2-(N-acetyl-N-arylaminomethylene)benzo[b]thiophene-3(2H)-ones exhibit photochromic behavior involving photoinitiated Z/E-isomerization around the exocyclic CC bond followed by a fast thermal N'→'O acetyl migration and syn-→'anti isomerization of the resulting kinetically stable O -acetyl isomers.

TL;DR: In this article, the effect of the structure of the fluorescent dye N,N-di-n-n octadecylrhodamine (NDN) on the ionizing group COOH exposed to the Stern region was investigated.

TL;DR: In this paper, a theoretical analysis of photochromic-crown ether and its cation complexes was conducted to determine the minimum energy structure of benzochromene complexes in gas phase as well as in acetonitrile as solvent.

TL;DR: In this paper, a spiro-structured diarylethene dimer bridged by spiro structures was synthesized and the difference of significant photochromic reactivities in their polymorphic crystals was observed for photocoloration reactions.

TL;DR: In this paper, the B3lyp/6-31G* level of theory was used to investigate the configurational properties of allene (1,2-propadiene) (1), 1,2,3-butatriene (2), 1 2,3,4-pentateriene (3), 1 3,4,5,6,7,8,9-decanonaene (9), and 1 2.

TL;DR: In this article, the authors used the hybrid density functional theory (DFT-B3LYP) and second order Mollet−Plesset perturbation theory (MP2) methods to calculate the metal ion affinities and geometry optimisation of the binding configurations of Be2+, Mg2+ and Ca2+ to L-proline.

TL;DR: In this article, the photophysical and photochemical properties of two 3,3-diphenyl-3H-naphtho[2,1-b]pyrans substituted in position 8 by phenylethynyl and p-nitrophenylethyl groups, respectively, are investigated by femtosecond and nanosecond transient absorption spectroscopy.

TL;DR: In this paper, the effect of pressure on the Diels-Alder reaction was examined in room temperature ionic liquids, followed by high-pressure FT-IR spectroscopy using pressures up to 150 MPa.

TL;DR: In this article, the chemical structure of the photocyclized benzo[i]phenanthridine derivatives was unambiguously elucidated by means of both spectral and analytical tools.

TL;DR: In this paper, NMR studies in DMSO-d6 of the reaction of benzyltriflones, 2, with 4,6-dinitrobenzofuroxan, 4, indicate the formation, with or without the presence of added base, of anionic s-adducts.

TL;DR: In this article, the dihedral angles between the azulene units at the bridging bond in biazulenes were determined by MM2 calculations, and they were predicted to be conductive only via the polaron mechanism.

TL;DR: In this article, the same authors showed that the reaction shows first order in [DPA] and has less than unit order dependence each in both [AA] and [Alkali] and retarding effect of [IO] in both the catalysed and uncatalysed cases.