Báo cáo "Nghiên cứu lý thuyết tương tác giữa C2H6, CH3CH2F, CH3CHF2, CH2FCHF2 và CHF2 với H2O " docx

T\lp chi Hoa
h9C,
T. 45 (2), Tr. 162 - 168, 2007
NGHIEN
CO'U
u THUYET TVONG
TAc
GIUA C
2H
6
,
CH
3CH
2F,
CH
3CHF
2
,
CH
2FCHF
2
vA
CHF
2CHF
2
VOl H
20
Den
Toa
sO(ln
12-5-2006

NGUYEN TIEN TRUNG'.
TR~N
THANH HUE', NGUYEN MINH THQ',
NGUYEN
TEl
MINH
HU$'
I Khoa Hoa hoc, Dai
hoc
Quy
nhon
'Khoa
Hoa
floc,
Truong Dai hoc
s«
phamHa
uo:
'Klwa
Hoa hoc,
Dai
ho« Leuven,
Vu<mg
Qu&
Bi
"Truong Cao ddng
su
pham
lla
Tinh

SUMMARY
The binding energies
of
some the complexes (corrected by ZPE and
BSSlo'j
range between
IJ.49
kcal.mol'
and 2.62 kcal.mol:', There is a contraction
of
the Cf-I
bond
bound to urygen atom, a
blue
shift.
There is a decrease
of
the occupation
of
the o*(Cl112) and 0*(C1H3) antibonding
orbitals in the [fA, I/1B, IV respective complexes performed in the [irgure 1. The N
80
analysis
indicates that the H-index is not a reason
for
physical nature
of
improper
blue-shifting hydrogen
bond in the complexes examined, but the EDT and the increase

of
s-charucter
of
CII bonding are
major
reasons
for
the contraction. The data
obtained
in this work
allow
us to establish the
following
correlations between the frequency shifts
of
the stretching vibrations and variations
of
the corresponding bond lengths: Lh(C-Il) = -12956 !Jr(C-Il) +2.01i6 (1). !J110-If) = -13349
!Jr(0-1l) +
1IJ.725.
We also have deduced the correlation: !Jr(O-Ifj = 2.5075do*(O-1I) -IJ.0026.
I -
GI6I
THI~U
Lien
ket
hidro
dong
vai tro
quan

trong trong
nhicu linh vue
nhu
hoa
hoc, vat Ii va sinh hoc.
S\I
hinh
thanh
lien ket
hidro
X-H Y lam
cho
lien ket
hoa
tri
X-II
yeu
di voi tan so
dao
dong
hoa
tri
wang
ung
giam
va
cuong
do
hong
ngoai

tang
la kieu lien
ket
hidro
co
dicn
hay
chuycn
doi do, da
duoc
nghicn
cuu
kha
day
du.
Tuy
nhien,
bang chirng
thuc
nghiern
dau
ticn ve
do
ben
han
ella lien
ket
X-H
(X:
C)

(lien ket
hidro
chuyen
doi xanh) da diroc tim thay khi do
pho
hong
ngoai
cua
mot
so floroparafin
chua
nhom
-
CHI',
voi
cac
phan
til
nhan
proton
khac
[Trudeau va
cong
su 1980].
Nhirng nghien ciru Ii thuyet
gan
day da chi ra
fang lien ket hidro
chuyen
doi

xanh
khong chi
162
gioi
han
trong nnung hop chat co lien ket
C-H
rna
con
xuat hien trang cac lien ket SiH, PII,
NIl,

[1, 2. 5. 8, I I], cling
da co nhieu
bang
chirng ve
thuc nghiem cong
nhan
ykien nay.
Tuy
nhien,
co
sa lf thuyet cho
ki~u
lien ket
hidro
nay
chua diroc
nghien
cuu

mot
each co he thong.
Trong
bai
bao
nay,
chung
tci
khao
sat
pmrc
cua
elan va cac dan xuar Iloroetan voi
mroc
nharn tim xern co su
chuyen
doi
xanh
tan so
dao
dong
hoa
tri ella cac lien
ket
C-B
hay
khong,
dong
thoi
gop

phan
tim
hieu
ban
chat
ella su
khac
nhau
giira hai loai lien
ket
hidro
chuyen
doi
xanh
va do.
II -
PHUONG
PIlAp
TiNH
Hmh
h9C ella cac
monome
va phirc
duoc
toi