Journal ArticleDOI
Thiouracils. 2. Tautomerism and infrared spectra of thiouracils. Matrix-isolation and ab initio studies
Hanna Rostkowska,K. Szczepaniak,Maciej J. Nowak,Jerzy Leszczynski,K. Kubulat,Willis B. Person +5 more
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This article is published in Journal of the American Chemical Society.The article was published on 1990-03-01. It has received 112 citations till now. The article focuses on the topics: Ab initio & Matrix isolation.read more
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Nucleobase-specific quenching of fluorescent dyes. 1. nucleobase one-electron redox potentials and their correlation with static and dynamic quenching efficiencies
TL;DR: In this paper, the feasibility of photoinduced electron transfer reaction for the nucleobase-specific quenching of fluorescent dyes is investigated by the calculation of the standard free energy changes with the Rehm−Weller equation.
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Seedless, Surfactantless Room Temperature Synthesis of Single Crystalline Fluorescent Gold Nanoflowers with Pronounced SERS and Electrocatalytic Activity
Bikash Kumar Jena,C. Retna Raj +1 more
TL;DR: In this article, a simple approach for the aqueous room temperature synthesis of marigold shape single crystalline fluorescent gold nanoflowers without using seeds or structure-regulating reagent and their SERS and electrocatalytic activity is described.
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Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture.
TL;DR: The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated using nonadiabatic dynamics simulations at the MS-CASPT2 level of theory, finding that after excitation the S2 quickly relaxes to S1, and from there intersystem crossing takes place to both T2 and T1.
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Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties
TL;DR: In this article, the second-order Moller−Plesset perturbational method was used to study base stacking and H-bonding properties of thioguanine and thiouracils.
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Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
TL;DR: In this article, the harmonic and anharmonic frequencies of uracil and 2-thiouracil computed using the BLYP and B3LYP density functionals and medium size basis sets were obtained by a second order perturbative treatment (PT2) recently introduced by one of the authors in the Gaussian program.