A qualitative molecular orbital picture of 2‐substituted carbonyl derivatives of furan and pyrroleHomogeneous immunoassayimmunoassay, homogeneousenzyme immunoassayimmunoassay, enzymeantigensantibodiesligand bindingseparation-free enzyme immunoassaysubstrate and prosthetic group labels...
MO picture → AD picture Molecular orbitals for the total system ϕ 1, ϕ2, ϕ3 in a minimal basis set may be expressed (Fig. 14.14) using the molecular orbital of the donor (n, in our case the 1s atomic orbital of H−) and the acceptor molecular orbitals (bonding χ and ant...
A systematic study of the anharmonic vibration frequencies has been performed for furan, pyrrole, thiophene, both oxazoles and thiazoles, and both oxa- and thiadiazoles. The calculations were carried out under standard conditions with both the cc-pVTZ and a TZ2P basis set, and used both the...
This picture is confirmed in the upper plot of Fig. 4b, which shows almost immediate population transfer from S2 to S1 via internal conversion (zoomed-in view in Extended Data Fig. 6), followed by another rapid internal conversion to S0, with only a small fraction (<10%) of the populatio...
ChemInform Abstract: CONFORMATIONS OF FURAN‐, PYRROLE‐, AND PYRIDINE‐CARBOXALDEHYDES‐ AN AB INITIO MOLECULAR ORBITAL STUDYstructure (organic substancesNo abstract is available for this article.doi:10.1002/chin.197801070JOHN, I. GRITCHIE, G. L. D...
The donor and acceptor of the two chiral molecules were connected by the spirofluorene structure, and kept the face-to-face conformation, so that space charge transfer occurred between the donor and the acceptor, and the overlap between the highest occupied molecular orbital (HOMO) and the ...
The planar structure in 7b can strengthen the charge interaction from the donor and acceptor; however, the planarization of 7b will also affect the localization of the molecular orbital on the donor and may hinder the charge separation. As for the twisting structure of 7c, the severe distortion...
Tables of coreattraction integrals for combinations of carbon and nitrogen atoms are presented.doi:10.1007/BF00526871J. P. DahlAage E. HansenSpringer-VerlagTheoretica Chimica ActaDahl, J. , and A. E. Hansen : Self Consistent Field Molecular Orbital Calculations for Pyrrole. Theoret. chim. Acta ...
Ab initio and CNDO/2 molecular orbital calculations have been done for the Dewar and valene structures of pyrrole and furan in order to determine the configurations of minimum energy.doi:10.1016/0166-1280(81)85029-4Zdzisaw LatajkaHenryk Ratajczak...
ChemInform Abstract: A QUALITATIVE MOLECULAR ORBITAL PICTURE OF 2‐SUBSTITUTED CARBONYL DERIVATIVES OF FURAN AND PYRROLEfuran derivativesdoi:10.1002/chin.198212223J. CAPDEVILAE. CANADELLJohn Wiley & Sons, LtdChemischer Informationsdienst