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Shefali Saxena Sanjana Panchagnula Dr. M. Eugenia Sanz Dr. Cristóbal Pérez Dr. Luca Evangelisti Prof. Brooks H. Pate 《Chemphyschem》2020,21(23):2579-2584
1,4-Naphthoquinone (1,4-NQ) is an important product of naphthalene oxidation, and it appears as a motif in many biologically active compounds. We have investigated the structure of 1,4-NQ using chirped-pulse Fourier transform microwave spectroscopy and quantum chemistry calculations. The rotational spectra of the parent species, and its 13C and 18O isotopologues were observed in natural abundance, and their spectroscopic parameters were obtained. This allowed the determination of the substitution rs, mass-weighted rm and semi-experimental reSE structures of 1,4-NQ. The obtained structural parameters show that the quinone moiety mainly changes the structure of the benzene ring where it is inserted, modifying the C−C bonds to having predominantly single or double bond character. Furthermore, the molecular electrostatic surface potential reveals that the quinone ring becomes electron deficient while the benzene ring remains a nucleophile. The most electrophilic areas are the hydrogens attached to the double bond in the quinone ring. Knowledge of the nucleophilic and electrophilic areas in 1,4-NQ will help understanding its behaviour interacting with other molecules and guide modifications to tune its properties. 相似文献
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Beverly Brooks Hinojosa 《Journal of solid state chemistry》2010,183(1):262-4974
To clarify the role of A2O′ and B2O6 networks on cation displacement observed in Bi2Ti2O′O6, we used density functional theory calculations to examine the effect of sulfur substitution on the O′ and O sites on lone pair formation and resulting atomic displacement observed in Bi2Ti2O′O6. Cation displacement in bismuth titanate is suppressed only when S is substituted on the O′ site. Analysis of the electronic structure shows that S substitution on the O′ site suppresses the formation of the asymmetric p-type lone pair by modifying the Bi-anion hybridization. Lone pair formation is favored in Bi2Ti2O′S6 and the atomic displacement is larger than that observed in Bi2Ti2O′O6. This enhanced displacement is due to weaker Bi-S versus Bi-O interactions leading to significantly stronger hybridization between the Bi and O′ states in Bi2Ti2O′S6. We also induced lone pair formation in a metallic bismuth pyrochlore oxide (Bi2Ru2O′O6) by modifying the Bi-O interactions through S substitution on the B2O6 network, indicating atomic displacement on the A2O′ network may be achieved by modifying the B2O6 network. 相似文献
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De Vita R Anghinolfi M Burkert VD Dodge GE Minehart R Taiuti M Weller H Adams G Amaryan MJ Anciant E Armstrong DS Asavapibhop B Asryan G Audit G Auger T Avakian H Bagdasaryan H Ball JP Barrow S Battaglieri M Beard K Bektasoglu M Bianchi N Biselli AS Boiarinov S Bonner BE Bosted P Bouchigny S Branford D Brooks WK Bueltmann S Calarco JR Capitani GP Carman DS Carnahan B Cazes A Ciciani L Cole PL Coleman A Connelly J Cords D Corvisiero P Crabb D Crannell H Cummings JP De Sanctis E Degtyarenko PV 《Physical review letters》2002,88(8):082001
The double spin asymmetry in the (-->)e(-->)p --> e(prime)pi(+)n reaction has been measured for the first time in the resonance region for four-momentum transfer Q2 = 0.35-1.5 GeV(2). Data were taken at Jefferson Lab with the CLAS detector using a 2.6 GeV polarized electron beam incident on a polarized solid NH3 target. Comparison with predictions of phenomenological models shows strong sensitivity to resonance contributions. Helicity-1/2 transitions are found to be dominant in the second and third resonance regions. The measured asymmetry is consistent with a faster rise with Q(2) of the helicity asymmetry A1 for the F(15)(1680) resonance than expected from the analysis of the unpolarized data. 相似文献
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Joo K Smith LC Burkert VD Minehart R Aznauryan IG Elouadrhiri L Stepanyan S Adams GS Amaryan MJ Anciant E Anghinolfi M Armstrong DS Asavapibhop B Audit G Auger T Avakian H Barrow S Bagdasaryan H Battaglieri M Beard K Bektasoglu M Bertozzi W Bianchi N Biselli AS Boiarinov S Bonner BE Brooks WK Calarco JR Capitani GP Carman DS Carnahan B Cole PL Coleman A Cords D Corvisiero P Crabb D Crannell H Cummings J De Sanctis E De Vita R Degtyarenko PV Demirchyan RA Denizli H Dennis LC Deppman A 《Physical review letters》2002,88(12):122001
Models of baryon structure predict a small quadrupole deformation of the nucleon due to residual tensor forces between quarks or distortions from the pion cloud. Sensitivity to quark versus pion degrees of freedom occurs through the Q2 dependence of the magnetic (M1+), electric (E1+), and scalar (S1+) multipoles in the gamma*p-->Delta(+)-->p pi(0) transition. We report new experimental values for the ratios E(1+)/M(1+) and S(1+)/M(1+) over the range Q2 = 0.4-1.8 GeV2, extracted from precision p(e,e(')p)pi(0) data using a truncated multipole expansion. Results are best described by recent unitary models in which the pion cloud plays a dominant role. 相似文献
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Leucine aminopeptidase activity was measured using l-[U-14C]leucinamide as substrate. The leucine freed by hydrolysis was separated by high voltage electrophoresis and estimated in a scintillation counter. The method was especially useful for studying the production of LAP during the molting of infective juveniles of the nematodes, H. contortus, because activity could be measured without purifying or concentrating the enzyme. 相似文献