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JournalISSN: 0300-922X

Journal of The Chemical Society-perkin Transactions 1 

About: Journal of The Chemical Society-perkin Transactions 1 is an academic journal. The journal publishes majorly in the area(s): Nucleophile & Substituent. Over the lifetime, 26900 publication(s) have been published receiving 410615 citation(s).


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TL;DR: In this paper, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expressions for the screening energy and its analytic gradient with respect to the solute coordinates.
Abstract: Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.

7,100 citations

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TL;DR: The average lengths of bonds involving the elements H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, and l in organic compounds are reported in this article.
Abstract: The average lengths of bonds involving the elements H, B, C, N, O, F, Si, P, S, Cl, As, Se, Br, Te, and l in organic compounds are reported.

6,328 citations

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TL;DR: In this article, the radiative rate constants for depopulation of the excited states of closely-related series of anionic, neutral and cationic europium, terbium and ytterbium complexes have been measured in H2O and D2O.
Abstract: The radiative rate constants for depopulation of the excited states of closely-related series of anionic, neutral and cationic europium, terbium and ytterbium complexes have been measured in H2O and D2O. With the aid of selective ligand deuteriation, the relative contributions of OH, NH (both amide and amine) and CH oscillators have been measured and critically assessed. Quenching of the Eu 5D0 excited state by amine NH oscillators is more than twice as efficient as OH quenching. The importance of the distance between the excited Ln ion and the XH oscillator is described with recourse to published crystallographic information. The general equation, q = A′(ΔkH2O–kD2O)corr is presented and revised values of A′ for Eu (1.2 ms), Tb (5 ms) and Yb (1 µs) given, which allow for the quenching contribution of closely diffusing OH oscillators. The relevance of such studies to the hydration state of certain gadolinium complexes is described and clear evidence provided for a break in hydration at gadolinium.

1,135 citations

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TL;DR: In this paper, a general synthesis of O-cycloalkyl thioesters has been developed which gives access to O-cycle-alkyl seleno-formates and selenobenzoates.
Abstract: On reaction with tributylstannane, O-cycloalkyl thiobenzoates and O-cycloalkyl S-methyl dithiocarbonates, derived from secondary alcohols, give good yields of the corresponding hydrocarbons. The mechanism of this planned reaction is radical in character and thus rearrangements common in carbocation reactions are avoided. The particular applicability of this procedure in sugar chemistry is illustrated. The reaction takes place under neutral conditions compatible with the presence of the functional groups which normally occur in aminoglycoside antibiotics.A convenient general synthesis of O-cycloalkyl thioesters has been developed which gives access to O-cycloalkyl thioformates and thioacetates. An extension of this method affords the hitherto unknown O-cycloalkyl seleno-formates and selenobenzoates. An attempted extension of the method to the synthesis of O-chloesteryl tellurobenzoate gave, unexpectedly, a good yield of benzyl cholesteryl ether.

1,126 citations

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788 citations

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Performance
Metrics
No. of papers from the Journal in previous years
YearPapers
2002694
2001798
2000897
1999905
1998959
1997983