RISS 학술연구정보서비스

검색
다국어 입력

http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.

변환된 중국어를 복사하여 사용하시면 됩니다.

예시)
  • 中文 을 입력하시려면 zhongwen을 입력하시고 space를누르시면됩니다.
  • 北京 을 입력하시려면 beijing을 입력하시고 space를 누르시면 됩니다.
닫기
    인기검색어 순위 펼치기

    RISS 인기검색어

      KCI등재 SCI SCIE SCOPUS

      DFT Theoretical Study of 5‑(4‑R‑Phenyl)‑1H‑tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid

      한글로보기

      https://www.riss.kr/link?id=A107152934

      • 0

        상세조회
      • 0

        다운로드
      서지정보 열기
      • 내보내기
      • 내책장담기
      • 공유하기
      • 오류접수

      부가정보

      다국어 초록 (Multilingual Abstract)

      Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetrazole compounds,denoted Ph-T, Me-Ph-T, MeO-Ph-T, Cl-Ph-T and reported as corrosion inhibitors in acidic medium, has been investigatedin an attempt to find relationships between their molecular electronic properties and their corresponding experimental corrosioninhibition efficiencies. The global reactivity descriptors, such as the frontier molecular orbital energies (EHOMO andELUMO), energy gap ΔE, electronegativity χ, absolute hardness η and softens σ, fraction of electrons transferred ΔN as wellas local selectivity parameters such as Natural Atomic Populations and Fukui indices were also calculated and discussed.
      The calculations were undertaken in both gaseous and aqueous states for a better approach of the experimental conditions.
      The results showed that Cl-Ph-T presented the lowest ELUMO and the highest χ indicating its high electron acceptor ability,which can explain its good corrosion inhibition efficiency when compared to the three-other studied tetrazole derivatives.
      번역하기

      Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetrazole compounds,denoted Ph-T, Me-Ph-T, MeO-Ph-T, Cl-Ph-T and reported as corrosion inhibitors in acidic medium, has been investigatedin an attempt to find ...

      Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetrazole compounds,denoted Ph-T, Me-Ph-T, MeO-Ph-T, Cl-Ph-T and reported as corrosion inhibitors in acidic medium, has been investigatedin an attempt to find relationships between their molecular electronic properties and their corresponding experimental corrosioninhibition efficiencies. The global reactivity descriptors, such as the frontier molecular orbital energies (EHOMO andELUMO), energy gap ΔE, electronegativity χ, absolute hardness η and softens σ, fraction of electrons transferred ΔN as wellas local selectivity parameters such as Natural Atomic Populations and Fukui indices were also calculated and discussed.
      The calculations were undertaken in both gaseous and aqueous states for a better approach of the experimental conditions.
      The results showed that Cl-Ph-T presented the lowest ELUMO and the highest χ indicating its high electron acceptor ability,which can explain its good corrosion inhibition efficiency when compared to the three-other studied tetrazole derivatives.

      더보기

      참고문헌 (Reference)

      1 Y. El Bakri, 274 : 759-, 2019

      2 M. A. Quijano, 6 : 3729-, 2011

      3 N. Wazzan, 12 : 9812-, 2017

      4 M. Ebadi, 6 : 163-, 2012

      5 M. Elayyachy, 29 : 57-, 2011

      6 A. O. James, 1 : 31-, 2011

      7 V. J. Gelling, 43 : 149-, 2001

      8 J.G.N. Thomas, Ann. Univ. Ferrara 453-, 1980

      9 A. Dafali, 45 : 1619-, 2003

      10 B. Donnelly, 18 : 109-, 1977

      1 Y. El Bakri, 274 : 759-, 2019

      2 M. A. Quijano, 6 : 3729-, 2011

      3 N. Wazzan, 12 : 9812-, 2017

      4 M. Ebadi, 6 : 163-, 2012

      5 M. Elayyachy, 29 : 57-, 2011

      6 A. O. James, 1 : 31-, 2011

      7 V. J. Gelling, 43 : 149-, 2001

      8 J.G.N. Thomas, Ann. Univ. Ferrara 453-, 1980

      9 A. Dafali, 45 : 1619-, 2003

      10 B. Donnelly, 18 : 109-, 1977

      11 R. M. Issa, 255 : 2433-, 2008

      12 E. Khamis, 46 : 476-, 1990

      13 I. Forsal, 28 : 203-, 2010

      14 K. Parameswari, 28 : 189-, 2010

      15 Y. Elkacimi, 30 : 53-, 2012

      16 H. Lgaz, 13 : 250-, 2018

      17 G. Gece, 50 : 2981-, 2008

      18 Z. El Adnani, 68 : 223-, 2013

      19 A. D. Becke, 98 : 5648-, 1993

      20 A. D. Becke, 38 : 3098-, 1988

      21 C. Lee, 37 : 785-, 1988

      22 C. C. Zhan, 107 : 4184-, 2003

      23 N. O. Obi-Egbedi, 53 : 263-, 2011

      24 P. Udhayakala, 2 : 172-, 2012

      25 P. Udhayakala, 3 : 528-, 2011

      26 W. Wang, 108 : 5708-, 1986

      27 Z. El Adnani, 7 : 6738-, 2012

      28 K. F. Khaled, 22 : 6523-, 2010

      29 C. C. Zhan, 107 : 4184-, 2003

      30 Z. El Adnani, 9 : 4732-, 2014

      31 K. F. Khaled, 22 : 6523-, 2010

      32 V. S. Sastri, 53 : 617-, 1997

      33 A. E. Reed, 88 : 899-, 1988

      34 K. Fukui, 20 : 722-, 1952

      35 A. O. Yuce, 58 : 86-, 2012

      36 O. Kikuchi, 6 : 179-, 1987

      37 G. Gao, 52 : 4554-, 2007

      38 N. Khalil, 48 : 2635-, 2003

      39 L. M. Rodriguez-Valdez, 713 : 65-, 2005

      40 A. Stoyanova, 279 : 1-, 2002

      41 L. M. Rodriguez-Valdez, 48 : 4053-, 2006

      42 P. W. Ayers, 122 : 2010-, 2000

      43 M.J. Frisch, "Gaussian 09" Gaussian Inc 2009

      더보기

      분석정보

      View

      상세정보조회

      0

      Usage

      원문다운로드

      0

      대출신청

      0

      복사신청

      0

      EDDS신청

      0

      동일 주제 내 활용도 TOP

      더보기

      주제

      연도별 연구동향

      연도별 활용동향

      연관논문

      연구자 네트워크맵

      공동연구자 (7)

      유사연구자 (20) 활용도상위20명

      인용정보 인용지수 설명보기

      학술지 이력

      학술지 이력
      연월일 이력구분 이력상세 등재구분
      2023 평가예정 해외DB학술지평가 신청대상 (해외등재 학술지 평가)
      2020-01-01 평가 등재학술지 유지 (해외등재 학술지 평가) KCI등재
      2009-12-29 학회명변경 한글명 : 대한금속ㆍ재료학회 -> 대한금속·재료학회 KCI등재
      2008-01-01 평가 SCI 등재 (등재유지) KCI등재
      2005-01-01 평가 등재학술지 선정 (등재후보2차) KCI등재
      2004-01-01 평가 등재후보 1차 PASS (등재후보1차) KCI등재후보
      2002-01-01 평가 등재후보학술지 선정 (신규평가) KCI등재후보
      더보기

      학술지 인용정보

      학술지 인용정보
      기준연도 WOS-KCI 통합IF(2년) KCIF(2년) KCIF(3년)
      2016 2.05 0.91 1.31
      KCIF(4년) KCIF(5년) 중심성지수(3년) 즉시성지수
      1.03 0.86 0.678 0.22
      더보기

      이 자료와 함께 이용한 RISS 자료

      나만을 위한 추천자료

      해외이동버튼