Literature DB >> 25204583

Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents.

Pin-Wen Huang1.   

Abstract

The structural properties of three small gadolinium carboxylate complexes in three liquid scintillator solvents (pseudocumene, linear alkylbenzene, and phenyl xylylethane) were theoretically investigated using density functional theory (B3LYP/LC-RECP) and polarizable continuum model (PCM). The average interaction energy between gadolinium atom and carboxylate ligand (E(int)) and the energy difference of the highest singly occupied molecular orbital and lowest unoccupied molecular orbital (Δ(SL)) were calculated to evaluate and compare the relative stability of these complexes in solvents. The calculation results show that the larger (with a longer alkyl chain) gadolinium carboxylate complex has greater stability than the smaller one, while these gadolinium carboxylates in linear alkylbenzene were found to have greater stability than those in the other two solvents.

Entities:  

Mesh：

Substances：

Year:  2014        PMID： 25204583     DOI： 10.1007/s00894-014-2434-y

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  8 in total

1.  MEASUREMENT OF LOW ENERGY BETA-EMITTERS IN AQUEOUS SOLUTION BY LIQUID SCINTILLATION COUNTING OF EMULSIONS.

Authors:  M S PATTERSON; R C GREENE
Journal:  Anal Chem       Date:  1965-06       Impact factor: 6.986

2.  Precision measurement of the (7)Be solar neutrino interaction rate in Borexino.

Authors:  G Bellini; J Benziger; D Bick; S Bonetti; G Bonfini; M Buizza Avanzini; B Caccianiga; L Cadonati; F Calaprice; C Carraro; P Cavalcante; A Chavarria; D D'Angelo; S Davini; A Derbin; A Etenko; K Fomenko; D Franco; C Galbiati; S Gazzana; C Ghiano; M Giammarchi; M Goeger-Neff; A Goretti; L Grandi; E Guardincerri; S Hardy; Aldo Ianni; Andrea Ianni; V Kobychev; D Korablev; G Korga; Y Koshio; D Kryn; M Laubenstein; T Lewke; E Litvinovich; B Loer; F Lombardi; P Lombardi; L Ludhova; I Machulin; S Manecki; W Maneschg; G Manuzio; Q Meindl; E Meroni; L Miramonti; M Misiaszek; D Montanari; P Mosteiro; V Muratova; L Oberauer; M Obolensky; F Ortica; M Pallavicini; L Papp; C Peña-Garay; L Perasso; S Perasso; A Pocar; R S Raghavan; G Ranucci; A Razeto; A Re; A Romani; A Sabelnikov; R Saldanha; C Salvo; S Schönert; H Simgen; M Skorokhvatov; O Smirnov; A Sotnikov; S Sukhotin; Y Suvorov; R Tartaglia; G Testera; D Vignaud; R B Vogelaar; F von Feilitzsch; J Winter; M Wojcik; A Wright; M Wurm; J Xu; O Zaimidoroga; S Zavatarelli; G Zuzel
Journal:  Phys Rev Lett       Date:  2011-09-30       Impact factor: 9.161

3.  Observation of electron-antineutrino disappearance at Daya Bay.

Authors:  F P An; J Z Bai; A B Balantekin; H R Band; D Beavis; W Beriguete; M Bishai; S Blyth; K Boddy; R L Brown; B Cai; G F Cao; J Cao; R Carr; W T Chan; J F Chang; Y Chang; C Chasman; H S Chen; H Y Chen; S J Chen; S M Chen; X C Chen; X H Chen; X S Chen; Y Chen; Y X Chen; J J Cherwinka; M C Chu; J P Cummings; Z Y Deng; Y Y Ding; M V Diwan; L Dong; E Draeger; X F Du; D A Dwyer; W R Edwards; S R Ely; S D Fang; J Y Fu; Z W Fu; L Q Ge; V Ghazikhanian; R L Gill; J Goett; M Gonchar; G H Gong; H Gong; Y A Gornushkin; L S Greenler; W Q Gu; M Y Guan; X H Guo; R W Hackenburg; R L Hahn; S Hans; M He; Q He; W S He; K M Heeger; Y K Heng; P Hinrichs; T H Ho; Y K Hor; Y B Hsiung; B Z Hu; T Hu; T Hu; H X Huang; H Z Huang; P W Huang; X Huang; X T Huang; P Huber; Z Isvan; D E Jaffe; S Jetter; X L Ji; X P Ji; H J Jiang; W Q Jiang; J B Jiao; R A Johnson; L Kang; S H Kettell; M Kramer; K K Kwan; M W Kwok; T Kwok; C Y Lai; W C Lai; W H Lai; K Lau; L Lebanowski; J Lee; M K P Lee; R Leitner; J K C Leung; K Y Leung; C A Lewis; B Li; F Li; G S Li; J Li; Q J Li; S F Li; W D Li; X B Li; X N Li; X Q Li; Y Li; Z B Li; H Liang; J Liang; C J Lin; G L Lin; S K Lin; S X Lin; Y C Lin; J J Ling; J M Link; L Littenberg; B R Littlejohn; B J Liu; C Liu; D W Liu; H Liu; J C Liu; J L Liu; S Liu; X Liu; Y B Liu; C Lu; H Q Lu; A Luk; K B Luk; T Luo; X L Luo; L H Ma; Q M Ma; X B Ma; X Y Ma; Y Q Ma; B Mayes; K T McDonald; M C McFarlane; R D McKeown; Y Meng; D Mohapatra; J E Morgan; Y Nakajima; J Napolitano; D Naumov; I Nemchenok; C Newsom; H Y Ngai; W K Ngai; Y B Nie; Z Ning; J P Ochoa-Ricoux; D Oh; A Olshevski; A Pagac; S Patton; C Pearson; V Pec; J C Peng; L E Piilonen; L Pinsky; C S J Pun; F Z Qi; M Qi; X Qian; N Raper; R Rosero; B Roskovec; X C Ruan; B Seilhan; B B Shao; K Shih; H Steiner; P Stoler; G X Sun; J L Sun; Y H Tam; H K Tanaka; X Tang; H Themann; Y Torun; S Trentalange; O Tsai; K V Tsang; R H M Tsang; C Tull; B Viren; S Virostek; V Vorobel; C H Wang; L S Wang; L Y Wang; L Z Wang; M Wang; N Y Wang; R G Wang; T Wang; W Wang; X Wang; X Wang; Y F Wang; Z Wang; Z Wang; Z M Wang; D M Webber; Y D Wei; L J Wen; D L Wenman; K Whisnant; C G White; L Whitehead; C A Whitten; J Wilhelmi; T Wise; H C Wong; H L H Wong; J Wong; E T Worcester; F F Wu; Q Wu; D M Xia; S T Xiang; Q Xiao; Z Z Xing; G Xu; J Xu; J Xu; J L Xu; W Xu; Y Xu; T Xue; C G Yang; L Yang; M Ye; M Yeh; Y S Yeh; K Yip; B L Young; Z Y Yu; L Zhan; C Zhang; F H Zhang; J W Zhang; Q M Zhang; K Zhang; Q X Zhang; S H Zhang; Y C Zhang; Y H Zhang; Y X Zhang; Z J Zhang; Z P Zhang; Z Y Zhang; J Zhao; Q W Zhao; Y B Zhao; L Zheng; W L Zhong; L Zhou; Z Y Zhou; H L Zhuang; J H Zou
Journal:  Phys Rev Lett       Date:  2012-04-23       Impact factor: 9.161

4.  Observation of reactor electron antineutrinos disappearance in the RENO experiment.

Authors:  J K Ahn; S Chebotaryov; J H Choi; S Choi; W Choi; Y Choi; H I Jang; J S Jang; E J Jeon; I S Jeong; K K Joo; B R Kim; B C Kim; H S Kim; J Y Kim; S B Kim; S H Kim; S Y Kim; W Kim; Y D Kim; J Lee; J K Lee; I T Lim; K J Ma; M Y Pac; I G Park; J S Park; K S Park; J W Shin; K Siyeon; B S Yang; I S Yeo; S H Yi; I Yu
Journal:  Phys Rev Lett       Date:  2012-05-11       Impact factor: 9.161

5.  Theoretical study of Ln(III) complexes with polyaza-aromatic ligands: geometries of [LnL(H2O)n]3+ complexes and successes and failures of TD-DFT.

Authors:  F Gutierrez; C Rabbe; R Poteau; J P Daudey
Journal:  J Phys Chem A       Date:  2005-05-19       Impact factor: 2.781

6.  Indication of reactor ν(e) disappearance in the Double Chooz experiment.

Authors:  Y Abe; C Aberle; T Akiri; J C dos Anjos; F Ardellier; A F Barbosa; A Baxter; M Bergevin; A Bernstein; T J C Bezerra; L Bezrukhov; E Blucher; M Bongrand; N S Bowden; C Buck; J Busenitz; A Cabrera; E Caden; L Camilleri; R Carr; M Cerrada; P-J Chang; P Chimenti; T Classen; A P Collin; E Conover; J M Conrad; S Cormon; J I Crespo-Anadón; M Cribier; K Crum; A Cucoanes; M V D'Agostino; E Damon; J V Dawson; S Dazeley; M Dierckxsens; D Dietrich; Z Djurcic; M Dracos; V Durand; Y Efremenko; M Elnimr; Y Endo; A Etenko; E Falk; M Fallot; M Fechner; F von Feilitzsch; J Felde; S M Fernandes; D Franco; A J Franke; M Franke; H Furuta; R Gama; I Gil-Botella; L Giot; M Göger-Neff; L F G Gonzalez; M C Goodman; J T M Goon; D Greiner; B Guillon; N Haag; C Hagner; T Hara; F X Hartmann; J Hartnell; T Haruna; J Haser; A Hatzikoutelis; T Hayakawa; M Hofmann; G A Horton-Smith; M Ishitsuka; J Jochum; C Jollet; C L Jones; F Kaether; L Kalousis; Y Kamyshkov; D M Kaplan; T Kawasaki; G Keefer; E Kemp; H de Kerret; Y Kibe; T Konno; D Kryn; M Kuze; T Lachenmaier; C E Lane; C Langbrandtner; T Lasserre; A Letourneau; D Lhuillier; H P Lima; M Lindner; Y Liu; J M López-Castanõ; J M LoSecco; B K Lubsandorzhiev; S Lucht; D McKee; J Maeda; C N Maesano; C Mariani; J Maricic; J Martino; T Matsubara; G Mention; A Meregaglia; T Miletic; R Milincic; A Milzstajn; H Miyata; D Motta; Th A Mueller; Y Nagasaka; K Nakajima; P Novella; M Obolensky; L Oberauer; A Onillon; A Osborn; I Ostrovskiy; C Palomares; S J M Peeters; I M Pepe; S Perasso; P Perrin; P Pfahler; A Porta; W Potzel; R Queval; J Reichenbacher; B Reinhold; A Remoto; D Reyna; M Röhling; S Roth; H A Rubin; Y Sakamoto; R Santorelli; F Sato; S Schönert; S Schoppmann; U Schwan; T Schwetz; M H Shaevitz; D Shrestha; J-L Sida; V Sinev; M Skorokhvatov; E Smith; J Spitz; A Stahl; I Stancu; M Strait; A Stüken; F Suekane; S Sukhotin; T Sumiyoshi; Y Sun; Z Sun; R Svoboda; H Tabata; N Tamura; K Terao; A Tonazzo; M Toups; H H Trinh Thi; C Veyssiere; S Wagner; H Watanabe; B White; C Wiebusch; L Winslow; M Worcester; M Wurm; E Yanovitch; F Yermia; K Zbiri; V Zimmer
Journal:  Phys Rev Lett       Date:  2012-03-28       Impact factor: 9.161

7.  Molecular structure of tris(dipivaloylmethanato)lutetium(iii) studied by gas electron diffraction and ab initio and DFT calculations.

Authors:  Natalya V Belova; Georgiy V Girichev; Sarah L Hinchley; Natalya P Kuzmina; David W H Rankin; Irina G Zaitzeva
Journal:  Dalton Trans       Date:  2004-05-05       Impact factor: 4.390

8.  Experimental and theoretical study of lanthanide complexes based on linear and macrocyclic polyaminopolycarboxylic acids containing pyrazolylethyl arms.

Authors:  Elena Pérez-Mayoral; Elena Soriano; Sebastián Cerdán; Paloma Ballesteros
Journal:  Molecules       Date:  2006-05-17       Impact factor: 4.411
  8 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.