國立高雄大學圖資館 |

語系: 繁體中文

說明(常見問題)

圖資館首頁

登入

回首頁

切換: 標籤 | MARC模式 | ISBD

質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 = Stud...

國立高雄大學應用化學系碩士班

質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 = Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues

紀錄類型:	書目-語言資料,印刷品 : 單行本
並列題名:	Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues
作者:	施舜文,
其他團體作者:	國立高雄大學
出版地:	[高雄市]
出版者:	撰者;
出版年:	民100
面頁冊數:	106葉圖，表格 : 30公分;
標題:	xylylenediamine
標題:	xylylenediamine
電子資源:	http://handle.ncl.edu.tw/11296/ndltd/12879717793203952171
附註:	參考書目：葉88-93
摘要註:	以電噴灑游離法(ESI)所生成的離子，經碰撞誘導解離(CID)後所生成的斷片離子，一般大多具有偶數電子。然而，我們的研究發現，質子化m-xylylenediamine離子(MH+)不但在ESI游離源就很容易失去一個氨分子(NH3)，形成[MH - NH3]+離子，而且這個偶數電子的離子在較高的碰撞能下，會進一步失去一個氫原子(•H)，形成少見的奇數電子離子([MH - NH3 - H•]•+)，以及[MH - 2NH3]+等偶數電子的斷片離子。因此，本研究乃比對一些m-xylylenediamine (m-XDA)類似物的一次和二次CID結果，探討其間結構上的差異與生成[MH - NH3]+和[MH - NH3 - H•]•+等斷片離子的關係。分析的化合物可分為(1)具有兩個胺基的m-XDA類似物和(2) m-XDA的結構異構物兩大類，包含的化合物有：o-phenylenediamine、m-phenylenediamine、p-aminobenzylamine、1,3-cyclohexanebis(methylamine)、2,4,6-triethyl-1,3,5-benzenetrimethanamine、o-xylylenediamine和p-xylylenediamine。為瞭解各種化合物於一次和二次CID所生成斷片離子的差異性，進一步以混合式密度泛函理論的UB3LYP/6-311++G(d,p)為計算方法，探討m-XDA及其類似物於不同解離途徑所需的能量。 CID結果顯示，o-XDA的MH+離子因產生內氫鍵，相對於m-XDA和p-XDA不易生成[MH - NH3]+離子；同樣的，phenylenediamine化合物的MH+離子於解離時會破壞苯環的共振結構，也是不易生成[MH - NH3]+離子。至於[MH - NH3 - H•]•+自由基陽離子的生成條件，雖然理論計算預測三種XDA結構異構物生成[MH - NH3 - H•]•+離子所需的能量相近，但CID結果顯示o-XDA並無法生成[MH - NH3 - H•]•+離子，推測o-XDA的前驅物[MH - NH3]+離子中另有作用力，使其較其他結構異構物衍生離子穩定，而我們於理論計算時並未考慮到，造成此差異。另外，理論計算與CID結果的差異，也可能歸因於前者為熱力學產物，而後者為動力學產物。 The even-electron precursor ions usually dissociate into the same state, even-electron, product ions by electrospray ionization tandem mass spectrometry (ESI-MS/MS). We found the protonated m-xylylenediamine (m-XDA) was easily losing NH3 molecule in ESI. However, the [MH - NH3]+ further expelled H atom then forming into radical cations, and lost the another NH3 molecule in the collision cell. We compared with some primary and secondary collision-induced dissociation (CID) results of protonated m-XDA and its analogues to study the relationship between the molecular structure and the formations of [MH - NH3]+ and [MH - NH3 - H•]•+. The m-XDA analogues could be classified by the benzene ring with two amine substituent group and m-XDA regioisomers. MS/MS spectra indicated that the MH+ of o-XDA was harder to dissociate into [MH - NH3]+ than m-XDA and p-XDA because of the internal hydrogen bonding in MH+ of o-XDA; the same, the NH3 dissociation reaction of protonated phenylenediamime would destroy the benzene ring resonance. We also studied the formation conditions of the [MH - NH3 - H•]•+. Although the theory formation energies of the [MH - NH3 - H•]•+ of m-XDA regioisomers were similar, we could not get the [MH - NH3 - H•]•+ fragment of o-XDA by CID. The differences between calculation and CID results were that we did not consider the interaction in [MH - NH3]+ of o-XDA during theoretical calculation processes. Otherwise, the differences could be attributed to the thermodynamics in calculation and the kinetics in CID.

質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 = Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues
施, 舜文

質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 = Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues / 施舜文撰 - [高雄市] : 撰者, 民100. - 106葉 ; 圖，表格 ; 30公分.
參考書目：葉88-93.
xylylenediaminexylylenediamine

質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 = Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues
LDR:04947nam0a2200277 450 001 300477
005 20170214100755.0
009 300477
010 0 $b 精裝
010 0 $b 平裝
100 $a 20170214d2011 k y0chiy50 e
101 1 $a chi $d chi $d eng
102 $a tw
105 $a ak am 000yy
200 1 $a 質子化苯二甲胺離子及其類似物於氣相中碰撞誘導解離途徑之探討 $d Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues $z eng $f 施舜文撰
210 $a [高雄市] $c 撰者 $d 民100
215 0 $a 106葉 $c 圖，表格 $d 30公分
300 $a 參考書目：葉88-93
314 $a 指導教授：何永皓博士
328 $a 碩士論文--國立高雄大學應用化學系碩士班
330 $a 以電噴灑游離法(ESI)所生成的離子，經碰撞誘導解離(CID)後所生成的斷片離子，一般大多具有偶數電子。然而，我們的研究發現，質子化m-xylylenediamine離子(MH+)不但在ESI游離源就很容易失去一個氨分子(NH3)，形成[MH - NH3]+離子，而且這個偶數電子的離子在較高的碰撞能下，會進一步失去一個氫原子(•H)，形成少見的奇數電子離子([MH - NH3 - H•]•+)，以及[MH - 2NH3]+等偶數電子的斷片離子。因此，本研究乃比對一些m-xylylenediamine (m-XDA)類似物的一次和二次CID結果，探討其間結構上的差異與生成[MH - NH3]+和[MH - NH3 - H•]•+等斷片離子的關係。分析的化合物可分為(1)具有兩個胺基的m-XDA類似物和(2) m-XDA的結構異構物兩大類，包含的化合物有：o-phenylenediamine、m-phenylenediamine、p-aminobenzylamine、1,3-cyclohexanebis(methylamine)、2,4,6-triethyl-1,3,5-benzenetrimethanamine、o-xylylenediamine和p-xylylenediamine。為瞭解各種化合物於一次和二次CID所生成斷片離子的差異性，進一步以混合式密度泛函理論的UB3LYP/6-311++G(d,p)為計算方法，探討m-XDA及其類似物於不同解離途徑所需的能量。 CID結果顯示，o-XDA的MH+離子因產生內氫鍵，相對於m-XDA和p-XDA不易生成[MH - NH3]+離子；同樣的，phenylenediamine化合物的MH+離子於解離時會破壞苯環的共振結構，也是不易生成[MH - NH3]+離子。至於[MH - NH3 - H•]•+自由基陽離子的生成條件，雖然理論計算預測三種XDA結構異構物生成[MH - NH3 - H•]•+離子所需的能量相近，但CID結果顯示o-XDA並無法生成[MH - NH3 - H•]•+離子，推測o-XDA的前驅物[MH - NH3]+離子中另有作用力，使其較其他結構異構物衍生離子穩定，而我們於理論計算時並未考慮到，造成此差異。另外，理論計算與CID結果的差異，也可能歸因於前者為熱力學產物，而後者為動力學產物。 The even-electron precursor ions usually dissociate into the same state, even-electron, product ions by electrospray ionization tandem mass spectrometry (ESI-MS/MS). We found the protonated m-xylylenediamine (m-XDA) was easily losing NH3 molecule in ESI. However, the [MH - NH3]+ further expelled H atom then forming into radical cations, and lost the another NH3 molecule in the collision cell. We compared with some primary and secondary collision-induced dissociation (CID) results of protonated m-XDA and its analogues to study the relationship between the molecular structure and the formations of [MH - NH3]+ and [MH - NH3 - H•]•+. The m-XDA analogues could be classified by the benzene ring with two amine substituent group and m-XDA regioisomers. MS/MS spectra indicated that the MH+ of o-XDA was harder to dissociate into [MH - NH3]+ than m-XDA and p-XDA because of the internal hydrogen bonding in MH+ of o-XDA; the same, the NH3 dissociation reaction of protonated phenylenediamime would destroy the benzene ring resonance. We also studied the formation conditions of the [MH - NH3 - H•]•+. Although the theory formation energies of the [MH - NH3 - H•]•+ of m-XDA regioisomers were similar, we could not get the [MH - NH3 - H•]•+ fragment of o-XDA by CID. The differences between calculation and CID results were that we did not consider the interaction in [MH - NH3]+ of o-XDA during theoretical calculation processes. Otherwise, the differences could be attributed to the thermodynamics in calculation and the kinetics in CID.
510 1 $a Study on Collision-Induced Dissociation Path of Protonated Xylylenediamine Analogues $z eng
610 0 $a xylylenediamine $a 自由基陽離子 $a 碰撞誘導解離 $a 密度泛函理論 $a 電噴灑游離法 $a 取代基結構
610 1 $a xylylenediamine $a radical cation $a collision-induced dissociation $a density functional theory $a electrospray ionization $a substituent structure
681 $a 008M/0019 $b 421202 0820 $v 2007年版
700 1 $a 施 $b 舜文 $4 撰 $3 518868
712 0 2 $a 國立高雄大學 $b 應用化學系碩士班 $3 166131
801 0 $a tw $b NUK $c 20111102 $g CCR
856 7 $z 電子資源 $2 http $u http://handle.ncl.edu.tw/11296/ndltd/12879717793203952171