Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH $$ \left( {^3\sum {_{\text{g}}^{-} } } \right) $$ and H + , Li + , Na + , Be 2+ or Mg 2+
نویسندگان
چکیده
منابع مشابه
Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
The geometries and energetics of complexes of Li(+), Na(+), K(+), Be(2+), Mg(2+), and Ca(2+)metal cations with different possible uric acid anions (urate) were studied. The complexes were optimized at the B3LYP level and the 6-311++G(d,p) basis set. Complexes of urate with Mg(2+), and Ca(2+)metal cations were also optimized at the MP2/6-31+G(d) level. Single point energy calculations were perfo...
متن کاملthe investigation of the relationship between type a and type b personalities and quality of translation
چکیده ندارد.
Na[Li(NH2BH3)2]--the first mixed-cation amidoborane with unusual crystal structure.
We describe the successful synthesis of the first mixed-cation (pseudoternary) amidoborane, Na[Li(NH(2)BH(3))(2)], with theoretical hydrogen capacity of 11.1 wt%. Na[Li(NH(2)BH(3))(2)] crystallizes triclinic (P1) with a = 5.0197(4) Å, b = 7.1203(7) Å, c = 8.9198(9) Å, α = 103.003(6)°, β = 102.200(5)°, γ = 103.575(5)°, and V = 289.98(5) Å(3) (Z = 2), as additionally confirmed by Density Function...
متن کاملSolvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...
متن کاملinvestigating the interaction of language knowledge and strategic competence in the performance of efl learners on reading-to-write and writing-only test tasks
این مطالعه به دو روش کمی و کیفی و با هدف بررسی استراتژی های فراشناختی فراگیران زبان انگلیسی به عنوان زبان خارجی در دو آزمون نوشتن و نوشتن ترکیبی انجام پذیرفت. در بخش کمی برای سنجش میزان استراتژی های فراشناختی از یک پرسشنامه که بر اساس مدل بکمن و پالمر (1996) ساخته شده بود استفاده شد. پایایی و روایی سازه ی پرسشنامه هنگام مطالعه ی پایلوت و روایی محتوای آن با جمع آوری نظرات نُه متخصص در رشته سنجیده...
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2009
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-009-0588-9